4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(propan-2-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 573194
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2c(OC(C)C)cccc2)CC1)O
• Canonical SMILES: CC(Oc1ccccc1NC(=O)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)27-17-7-5-4-6-16(17)22-20(26)24-11-8-15(9-12-24)18(25)19-21-10-13-23(19)3/h4-7,10,13-15,18,25H,8-9,11-12H2,1-3H3,(H,22,26)
• InChIKey: QSNVJIWCVNQEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(propan-2-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[hydroxy(1-methylimidazol-2-yl)methyl]-N-(2-isopropoxyphenyl)piperidine-1-carboxamide
• 别名: 4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-(2-isopropoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.857892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4710456
• LogD (pH = 7.4): 1.8258933
• Log P: 1.8339367
• 摩尔折射率: 105.1004 cm^3
• 极化性: 39.822742 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 1.46
• LOG S: -3.16
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5