N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 377161
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CN(C2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C18H31N5O/c1-20-10-6-16(7-11-20)23-9-4-5-15(13-23)18(24)22(3)14-17-19-8-12-21(17)2/h8,12,15-16H,4-7,9-11,13-14H2,1-3H3
• InChIKey: WFUITJJWQPUXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N,1'-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.619391
• LogD (pH = 7.4): -2.9986665
• Log P: -0.010751173
• 摩尔折射率: 97.0738 cm^3
• 极化性: 37.48663 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.18
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4