1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 672044
• 分子式: C17H27ClN2O2S
• 平均质量: 358.92648
• 单一同位素质量: 358.14817679
• SMILES: C1(C(CN(Cc2sc(cc2)Cl)CC1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: Clc1ccc(s1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C17H27ClN2O2S/c1-16(2)12-20(11-14-3-4-15(18)23-14)6-5-17(16,21)13-19-7-9-22-10-8-19/h3-4,21H,5-13H2,1-2H3
• InChIKey: WMPCVGKKZYZUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-[(5-chloro-2-thienyl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8058554
• LogD (pH = 7.4): 1.5175515
• Log P: 2.611212
• 摩尔折射率: 94.9221 cm^3
• 极化性: 37.76732 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: 2.29
• LOG S: -2.77
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4