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

• ChemBase编号: 448251
• 分子式: C26H43N5O
• 平均质量: 441.65252
• 单一同位素质量: 441.34676102
• SMILES: C(=O)(N(CC1CN(CCC1)C)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C26H43N5O/c1-21-6-4-8-24(27-21)20-30-14-11-25(12-15-30)31-16-9-23(10-17-31)26(32)29(3)19-22-7-5-13-28(2)18-22/h4,6,8,22-23,25H,5,7,9-20H2,1-3H3
• InChIKey: NZOPIXMXYYFDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-methyl-N-[(1-methyl-3-piperidinyl)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): -5.993153
• LogD (pH = 7.4): -2.6780627
• Log P: 1.1791021
• 摩尔折射率: 132.132 cm^3
• 极化性: 51.6387 Å^3
• 极化表面积: 42.92 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: 1.33
• LOG S: -1.39
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6