1-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 488502
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: C1(C(CN(Cc2c(Cl)cccc2)CC1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: Clc1ccccc1CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H29ClN2O2/c1-18(2)14-22(13-16-5-3-4-6-17(16)20)8-7-19(18,23)15-21-9-11-24-12-10-21/h3-6,23H,7-15H2,1-2H3
• InChIKey: STSIFPNIAWRMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-(2-chlorobenzyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0671852
• LogD (pH = 7.4): 1.3110405
• Log P: 2.5323348
• 摩尔折射率: 98.8723 cm^3
• 极化性: 39.0375 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.96
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4