1-(isoquinoline-5-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 650332
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C22H29N3O3/c1-21(2)15-25(9-7-22(21,27)16-24-10-12-28-13-11-24)20(26)19-5-3-4-17-14-23-8-6-18(17)19/h3-6,8,14,27H,7,9-13,15-16H2,1-2H3
• InChIKey: PDTNCPJYOOAHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isoquinoline-5-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(isoquinoline-5-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-(isoquinolin-5-ylcarbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2054702
• LogD (pH = 7.4): 0.5328937
• Log P: 1.0566901
• 摩尔折射率: 108.6899 cm^3
• 极化性: 43.252163 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.67
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3