1-(azepan-1-yl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one

• ChemBase编号: 538136
• 分子式: C28H43F3N4O
• 平均质量: 508.6624296
• 单一同位素质量: 508.33889668
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)N1CCCCCC1)C(C)C
• Canonical SMILES: CC(N1CC[C@H]([C@H](C1)CCC(=O)N1CCCCCC1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C28H43F3N4O/c1-22(2)35-15-12-26(23(21-35)10-11-27(36)34-13-5-3-4-6-14-34)33-18-16-32(17-19-33)25-9-7-8-24(20-25)28(29,30)31/h7-9,20,22-23,26H,3-6,10-19,21H2,1-2H3/t23-,26+/m0/s1
• InChIKey: NHUFYGSJORTTSR-JYFHCDHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10322492
• LogD (pH = 7.4): 2.364064
• Log P: 4.59001
• 摩尔折射率: 140.7713 cm^3
• 极化性: 53.153984 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.39
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5