4-{3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 789772
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H29N3O2/c1-21(2,26)9-8-17-5-3-7-19(13-17)20(25)24-11-4-6-18(15-24)14-23-12-10-22-16-23/h3,5,7,10,12-13,16,18,26H,4,6,8-9,11,14-15H2,1-2H3
• InChIKey: XWJAVODLRDJVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8189266
• LogD (pH = 7.4): 2.283138
• Log P: 2.351516
• 摩尔折射率: 104.2504 cm^3
• 极化性: 39.636345 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.72
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6