N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 479617
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(CN3CCCC3)cccc2)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccccc1CN1CCCC1)C)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C25H32N4O2/c1-27(16-20-8-2-3-9-21(20)17-28-14-6-7-15-28)25(31)22-11-12-24(30)29(18-22)19-23-10-4-5-13-26-23/h2-5,8-10,13,22H,6-7,11-12,14-19H2,1H3
• InChIKey: NJOTWNXTGFCRNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-(2-pyridinylmethyl)-N-[2-(1-pyrrolidinylmethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4669977
• LogD (pH = 7.4): 0.1283679
• Log P: 1.7676369
• 摩尔折射率: 122.0869 cm^3
• 极化性: 47.283295 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.1
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7