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

• ChemBase编号: 413752
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: C(=O)(N(CCCC)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: CCCCN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C23H38N4O/c1-4-5-13-25(3)23(28)20-9-16-27(17-10-20)22-11-14-26(15-12-22)18-21-8-6-7-19(2)24-21/h6-8,20,22H,4-5,9-18H2,1-3H3
• InChIKey: XGAHRWAKALMVMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0380635
• LogD (pH = 7.4): -0.3507937
• Log P: 1.9740375
• 摩尔折射率: 115.8353 cm^3
• 极化性: 45.314865 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.21
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5