1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 778966
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn1C)NCc1ccccn1
• InChI: InChI=1S/C23H31N5O2/c1-26-12-5-8-21(26)23(30)27-14-9-20(10-15-27)28-13-4-6-18(17-28)22(29)25-16-19-7-2-3-11-24-19/h2-3,5,7-8,11-12,18,20H,4,6,9-10,13-17H2,1H3,(H,25,29)
• InChIKey: QYFOZFFUAKKOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -1.53

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.213191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6438842
• LogD (pH = 7.4): -1.3495466
• Log P: 0.75562984
• 摩尔折射率: 116.7942 cm^3
• 极化性: 44.705917 Å^3
• 极化表面积: 70.47 Å^2