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

• ChemBase编号: 558735
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(C2CN(C(=O)C3CCN(C(=O)N(C)C)CC3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-20(2)18(25)22-10-6-14(7-11-22)17(24)23-9-4-5-15(13-23)16-19-8-12-21(16)3/h8,12,14-15H,4-7,9-11,13H2,1-3H3
• InChIKey: AOWOMXIIOXYIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7841138
• LogD (pH = 7.4): -0.13251376
• Log P: -0.10172903
• 摩尔折射率: 96.6613 cm^3
• 极化性: 36.806057 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: 0.38
• LOG S: -2.06
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2