N-cyclopropyl-1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 827618
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(c(cc3C)C)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cc(C)c(cc1C)C)NC1CC1
• InChI: InChI=1S/C24H37N3O/c1-17-13-19(3)21(14-18(17)2)15-26-11-8-23(9-12-26)27-10-4-5-20(16-27)24(28)25-22-6-7-22/h13-14,20,22-23H,4-12,15-16H2,1-3H3,(H,25,28)
• InChIKey: VSJJCYUNECWJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2,4,5-trimethylbenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.913308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8195412
• LogD (pH = 7.4): 0.5769298
• Log P: 3.593029
• 摩尔折射率: 117.3334 cm^3
• 极化性: 45.337475 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: 3.62
• LOG S: -3.65
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5