1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 431041
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC1CCN(c2ccc(CC(=O)N3CCC(CC3)O)cc2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC1CCN(CC1)c1ccc(cc1)CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C28H37N5O3/c1-36-24-6-7-25-26(19-24)31-27(30-25)8-13-29-21-9-14-32(15-10-21)22-4-2-20(3-5-22)18-28(35)33-16-11-23(34)12-17-33/h2-7,19,21,23,29,34H,8-18H2,1H3,(H,30,31)
• InChIKey: IAFWMEFZEISYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]ethanone
• 别名: 1-{[4-(4-{[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 12.3747635
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2325668
• LogD (pH = 7.4): -0.8587336
• Log P: 1.4845045
• 摩尔折射率: 141.3032 cm^3
• 极化性: 55.49349 Å^3
• 极化表面积: 93.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.74
• LOG S: -4.99
• 极化表面积: 93.72 Å^2
• 可自由旋转的化学键: 7