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

• ChemBase编号: 326408
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H31N5O/c1-14-11-19-17(20-14)13-22(3)18(24)15-5-4-8-23(12-15)16-6-9-21(2)10-7-16/h11,15-16H,4-10,12-13H2,1-3H3,(H,19,20)
• InChIKey: SBNWSPDRJJIIDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.775032
• LogD (pH = 7.4): -3.0956507
• Log P: -0.10305707
• 摩尔折射率: 96.7686 cm^3
• 极化性: 37.491528 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.5
• LOG S: -2.06
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4