1-(4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 688945
• 分子式: C19H20ClNO2S
• 平均质量: 361.8856
• 单一同位素质量: 361.09032757
• SMILES: c1(scc(c1)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1)C(=O)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H20ClNO2S/c1-13(22)18-8-14(12-24-18)10-21-7-3-5-16(11-21)19(23)15-4-2-6-17(20)9-15/h2,4,6,8-9,12,16H,3,5,7,10-11H2,1H3
• InChIKey: VBTRCPADIDDPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(3-chlorobenzoyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.897949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.710752
• LogD (pH = 7.4): 3.8866184
• Log P: 3.9724734
• 摩尔折射率: 98.7432 cm^3
• 极化性: 37.935043 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.57
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5