4-(hydroxymethyl)-1-{2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}piperidin-4-ol

• ChemBase编号: 497914
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCC(CC1)(O)CO)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C18H26N4O4/c1-21-15-4-3-13(11-14(15)20-17(21)19-7-10-26-2)16(24)22-8-5-18(25,12-23)6-9-22/h3-4,11,23,25H,5-10,12H2,1-2H3,(H,19,20)
• InChIKey: YXGMFGIWQROKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{2-[(2-methoxyethyl)amino]-1-methyl-1,3-benzodiazole-5-carbonyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-({2-[(2-methoxyethyl)amino]-1-methyl-1H-benzimidazol-5-yl}carbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1239884
• LogD (pH = 7.4): -0.5731267
• Log P: -0.5570486
• 摩尔折射率: 99.3538 cm^3
• 极化性: 38.170593 Å^3
• 极化表面积: 99.85 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: 5
• 质子供体: 3
• Log P: -1.31
• LOG S: -2.03
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6