3-[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide

• ChemBase编号: 860682
• 分子式: C22H25ClN2O3S
• 平均质量: 432.9635
• 单一同位素质量: 432.12744135
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H25ClN2O3S/c1-15(26)19-9-10-20(29-19)22(28)25-12-4-5-16(14-25)8-11-21(27)24-13-17-6-2-3-7-18(17)23/h2-3,6-7,9-10,16H,4-5,8,11-14H2,1H3,(H,24,27)
• InChIKey: UDOAWDVNKBIQPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4036922
• LogD (pH = 7.4): 3.4036922
• Log P: 3.4036922
• 摩尔折射率: 115.6239 cm^3
• 极化性: 44.138443 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.63
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7