(1s,4s)-4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)cyclohexan-1-ol

• ChemBase编号: 333768
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C2CN(C(=O)[C@@H]3CC[C@@H](CC3)O)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O)C
• InChI: InChI=1S/C19H32N4O2/c1-21(2)12-13-22-11-9-20-18(22)16-4-3-10-23(14-16)19(25)15-5-7-17(24)8-6-15/h9,11,15-17,24H,3-8,10,12-14H2,1-2H3/t15-,16?,17+
• InChIKey: MQBZDNIIGYMEFL-KXOWAINCSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)cyclohexan-1-ol
• 别名: cis-4-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6684124
• LogD (pH = 7.4): -0.71293694
• Log P: 0.81637245
• 摩尔折射率: 99.0845 cm^3
• 极化性: 38.425877 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.11
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5