N,N-dimethyl-4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 716415
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(N1CCC(C(=O)N2CCC(c3n(ccn3)C)CC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-20(2)18(25)23-11-6-15(7-12-23)17(24)22-9-4-14(5-10-22)16-19-8-13-21(16)3/h8,13-15H,4-7,9-12H2,1-3H3
• InChIKey: LGWOUXADMQDAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}piperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.95352745
• LogD (pH = 7.4): -0.29026997
• Log P: -0.2576365
• 摩尔折射率: 96.8153 cm^3
• 极化性: 36.806145 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.33
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2