1-(5-chlorothiophene-2-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 845616
• 分子式: C17H25ClN2O3S
• 平均质量: 372.91
• 单一同位素质量: 372.12744135
• SMILES: N1(C(=O)c2sc(cc2)Cl)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C17H25ClN2O3S/c1-16(2)11-20(15(21)13-3-4-14(18)24-13)6-5-17(16,22)12-19-7-9-23-10-8-19/h3-4,22H,5-12H2,1-2H3
• InChIKey: RKSBHQXERBFEQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.928126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27924454
• LogD (pH = 7.4): 1.4442058
• Log P: 1.9678078
• 摩尔折射率: 95.2512 cm^3
• 极化性: 37.314003 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.81
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3