1-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 684168
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: N1(C(Cc2ncccc2)C)CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(Cc1ccccn1)C)NCc1ccccn1
• InChI: InChI=1S/C25H35N5O/c1-20(18-22-6-2-4-12-26-22)29-16-10-24(11-17-29)30-14-8-21(9-15-30)25(31)28-19-23-7-3-5-13-27-23/h2-7,12-13,20-21,24H,8-11,14-19H2,1H3,(H,28,31)
• InChIKey: PGIYQEKYBXSAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[1-methyl-2-(2-pyridinyl)ethyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5966678
• LogD (pH = 7.4): -1.0826023
• Log P: 1.5369526
• 摩尔折射率: 123.5252 cm^3
• 极化性: 48.483006 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -3.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7