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

• ChemBase编号: 832655
• 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)c2ccc(cc2)Cl)CCC1)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H20ClNO2S/c1-13(22)18-9-14(12-24-18)10-21-8-2-3-16(11-21)19(23)15-4-6-17(20)7-5-15/h4-7,9,12,16H,2-3,8,10-11H2,1H3
• InChIKey: XFKBIFVPXNXWSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.90135
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6913056
• LogD (pH = 7.4): 3.8828394
• Log P: 3.9724734
• 摩尔折射率: 98.7432 cm^3
• 极化性: 37.93749 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: -3.56
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5