N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 620276
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: C(=O)(N(Cc1cnccc1)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C25H35N5O/c1-20-5-3-7-23(27-20)19-29-13-10-24(11-14-29)30-15-8-22(9-16-30)25(31)28(2)18-21-6-4-12-26-17-21/h3-7,12,17,22,24H,8-11,13-16,18-19H2,1-2H3
• InChIKey: REVMYQSVJDUCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-methyl-1'-[(6-methyl-2-pyridinyl)methyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.927447
• LogD (pH = 7.4): -1.1689017
• Log P: 1.1569391
• 摩尔折射率: 124.4174 cm^3
• 极化性: 48.479916 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -1.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6