N-[(2-methylphenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 682005
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: N1(CC(C(=O)NCc2c(C)cccc2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1ccccc1C
• InChI: InChI=1S/C27H37N3O/c1-22-8-5-6-11-24(22)20-28-27(31)25-12-7-16-30(21-25)26-14-18-29(19-15-26)17-13-23-9-3-2-4-10-23/h2-6,8-11,25-26H,7,12-21H2,1H3,(H,28,31)
• InChIKey: MRFFDFQYWWITLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methylbenzyl)-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.867324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3090166
• LogD (pH = 7.4): 1.0423075
• Log P: 4.113756
• 摩尔折射率: 129.4074 cm^3
• 极化性: 50.24351 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.01
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7