3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(2-chlorophenyl)methyl]propanamide

• ChemBase编号: 589182
• 分子式: C22H27ClN2O2S
• 平均质量: 418.97998
• 单一同位素质量: 418.14817679
• SMILES: c1(scc(c1)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H27ClN2O2S/c1-16(26)21-11-18(15-28-21)14-25-10-4-5-17(13-25)8-9-22(27)24-12-19-6-2-3-7-20(19)23/h2-3,6-7,11,15,17H,4-5,8-10,12-14H2,1H3,(H,24,27)
• InChIKey: QHNFEBKDOBNEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(2-chlorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(2-chlorophenyl)methyl]propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}-N-(2-chlorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.520288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9542183
• LogD (pH = 7.4): 3.5782764
• Log P: 3.9146574
• 摩尔折射率: 115.5107 cm^3
• 极化性: 44.613457 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.67
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8