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

• ChemBase编号: 398051
• 分子式: C28H43F3N4O
• 平均质量: 508.6624296
• 单一同位素质量: 508.33889668
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)CC(C)C)CCC(=O)N3CCCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)N1CCCCC1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C28H43F3N4O/c1-22(2)20-32-14-11-26(23(21-32)9-10-27(36)35-12-4-3-5-13-35)34-17-15-33(16-18-34)25-8-6-7-24(19-25)28(29,30)31/h6-8,19,22-23,26H,3-5,9-18,20-21H2,1-2H3/t23-,26+/m0/s1
• InChIKey: QETWOQVVSRBWOK-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-(2-methylpropyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-(2-methylpropyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• 别名: 1-{(3S*,4R*)-1-isobutyl-3-[3-oxo-3-(1-piperidinyl)propyl]-4-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22282197
• LogD (pH = 7.4): 2.044648
• Log P: 4.6163616
• 摩尔折射率: 140.7471 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: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.0
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6