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

• ChemBase编号: 687306
• 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)N1C[C@@H]([C@H](CC1)CO)O)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CC[C@@H]([C@H](C1)O)CO
• InChI: InChI=1S/C18H26N4O4/c1-21-15-4-3-12(9-14(15)20-18(21)19-6-8-26-2)17(25)22-7-5-13(11-23)16(24)10-22/h3-4,9,13,16,23-24H,5-8,10-11H2,1-2H3,(H,19,20)/t13-,16+/m1/s1
• InChIKey: SFDVKZKFCUJNEX-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.92937344
• LogD (pH = 7.4): -0.37948236
• Log P: -0.36346143
• 摩尔折射率: 99.2526 cm^3
• 极化性: 38.17058 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: -1.64
• LOG S: -1.75
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6