N-[2-(1H-indol-3-yl)ethyl]-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 461682
• 分子式: C32H42F3N5O
• 平均质量: 569.7039896
• 单一同位素质量: 569.33414565
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H42F3N5O/c1-23(2)40-15-13-30(39-18-16-38(17-19-39)27-7-5-6-26(20-27)32(33,34)35)25(22-40)10-11-31(41)36-14-12-24-21-37-29-9-4-3-8-28(24)29/h3-9,20-21,23,25,30,37H,10-19,22H2,1-2H3,(H,36,41)/t25-,30+/m0/s1
• InChIKey: RYXIRZANZNUIEV-SETSBSEESA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.862065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4900612
• LogD (pH = 7.4): 2.9573495
• Log P: 5.1832957
• 摩尔折射率: 159.5857 cm^3
• 极化性: 61.264797 Å^3
• 极化表面积: 54.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.38
• LOG S: -6.76
• 极化表面积: 54.61 Å^2
• 可自由旋转的化学键: 8