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

• ChemBase编号: 571382
• 分子式: C31H43F3N4O2
• 平均质量: 560.6939296
• 单一同位素质量: 560.3338113
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)NCCc1cc(OC)ccc1)C(C)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C31H43F3N4O2/c1-23(2)38-15-13-29(37-18-16-36(17-19-37)27-8-5-7-26(21-27)31(32,33)34)25(22-38)10-11-30(39)35-14-12-24-6-4-9-28(20-24)40-3/h4-9,20-21,23,25,29H,10-19,22H2,1-3H3,(H,35,39)/t25-,29+/m0/s1
• InChIKey: MWOTZZIZMXBAEA-ABYGYWHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9750805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23362793
• LogD (pH = 7.4): 2.7009163
• Log P: 4.9268622
• 摩尔折射率: 154.9624 cm^3
• 极化性: 58.62003 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.96
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8