N-[2-(diethylamino)ethyl]-N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 554799
• 分子式: C25H43N5O
• 平均质量: 429.64182
• 单一同位素质量: 429.34676102
• SMILES: C(=O)(N(CCN(CC)CC)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: CCN(CCN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C)CC
• InChI: InChI=1S/C25H43N5O/c1-5-28(6-2)19-18-27(4)25(31)22-10-16-30(17-11-22)24-12-14-29(15-13-24)20-23-9-7-8-21(3)26-23/h7-9,22,24H,5-6,10-20H2,1-4H3
• InChIKey: ATHLUUYNFFQCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-methyl-1'-[(6-methyl-2-pyridinyl)methyl]-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): -5.837375
• LogD (pH = 7.4): -2.5630772
• Log P: 1.382399
• 摩尔折射率: 129.478 cm^3
• 极化性: 50.528168 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -0.98
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6