N-(cyclopropylmethyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 620546
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCC1CC1
• InChI: InChI=1S/C23H35N3O/c1-18-4-2-3-5-21(18)17-25-12-10-22(11-13-25)26-14-8-20(9-15-26)23(27)24-16-19-6-7-19/h2-5,19-20,22H,6-17H2,1H3,(H,24,27)
• InChIKey: RBMQSSNVKFWFOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.00028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5884879
• LogD (pH = 7.4): -0.103371374
• Log P: 2.7252915
• 摩尔折射率: 112.1358 cm^3
• 极化性: 43.651134 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.4
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6