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

• ChemBase编号: 370767
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H29N5O/c1-20-10-5-15(6-11-20)22-9-3-4-14(12-22)17(23)21(2)13-16-18-7-8-19-16/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,18,19)
• InChIKey: LULJRJJXWCIRON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.609371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.924509
• LogD (pH = 7.4): -3.2300925
• Log P: -0.23442724
• 摩尔折射率: 92.1771 cm^3
• 极化性: 35.72636 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: 0.04
• LOG S: -2.87
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4