3-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 692297
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C(=O)(N1CC(C(=O)N2CCC(CC2)(Cn2cncc2)O)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H29N5O3/c1-20(2)17(25)23-8-3-4-15(12-23)16(24)22-9-5-18(26,6-10-22)13-21-11-7-19-14-21/h7,11,14-15,26H,3-6,8-10,12-13H2,1-2H3
• InChIKey: STMOIHBSDBVISX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.25161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9812158
• LogD (pH = 7.4): -1.5167241
• Log P: -1.4509468
• 摩尔折射率: 98.1273 cm^3
• 极化性: 37.458973 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.8
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3