4-(3-hydroxyphenyl)-N-(2-methyl-1H-1,3-benzodiazol-6-yl)piperidine-1-carboxamide

• ChemBase编号: 655360
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N1CCC(c2cc(O)ccc2)CC1)Nc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C20H22N4O2/c1-13-21-18-6-5-16(12-19(18)22-13)23-20(26)24-9-7-14(8-10-24)15-3-2-4-17(25)11-15/h2-6,11-12,14,25H,7-10H2,1H3,(H,21,22)(H,23,26)
• InChIKey: RBDSEKMJGXBKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxyphenyl)-N-(2-methyl-1H-1,3-benzodiazol-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(3-hydroxyphenyl)-N-(2-methyl-3H-1,3-benzodiazol-5-yl)piperidine-1-carboxamide
• 别名: 4-(3-hydroxyphenyl)-N-(2-methyl-1H-benzimidazol-6-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.454443
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8990445
• LogD (pH = 7.4): 2.6626775
• Log P: 2.7017095
• 摩尔折射率: 101.5088 cm^3
• 极化性: 39.256573 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 2.07
• LOG S: -2.94
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2