N-[4-(3-methylphenyl)phenyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 724710
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(C2CCN(CC2)C(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(C)C)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C27H37N3O/c1-20(2)29-17-13-26(14-18-29)30-15-11-23(12-16-30)27(31)28-25-9-7-22(8-10-25)24-6-4-5-21(3)19-24/h4-10,19-20,23,26H,11-18H2,1-3H3,(H,28,31)
• InChIKey: PIVBYAXBHSYJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1'-isopropyl-N-(3'-methyl-4-biphenylyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79890686
• LogD (pH = 7.4): 1.7559292
• Log P: 4.6584177
• 摩尔折射率: 131.4432 cm^3
• 极化性: 51.71283 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4