N,1-diethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 679078
• 分子式: C22H42N4O
• 平均质量: 378.59508
• 单一同位素质量: 378.33586198
• SMILES: C(=O)(C1N(CC)CCCC1)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCCN1CC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H42N4O/c1-4-24-13-7-6-8-21(24)22(27)25(5-2)18-19-9-16-26(17-10-19)20-11-14-23(3)15-12-20/h19-21H,4-18H2,1-3H3
• InChIKey: IARSYPJIOGVURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: N,1-diethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}piperidine-2-carboxamide
• 别名: N,1-diethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.0683727
• LogD (pH = 7.4): -1.9688841
• Log P: 1.5987136
• 摩尔折射率: 114.793 cm^3
• 极化性: 44.862057 Å^3
• 极化表面积: 30.03 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: 0.45
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4