N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 682582
• 分子式: C21H25ClN2O3S
• 平均质量: 420.9528
• 单一同位素质量: 420.12744135
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)sc(cc1)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C21H25ClN2O3S/c1-14-5-9-19(28-14)21(26)24-11-3-4-15(13-24)6-10-20(25)23-16-7-8-18(27-2)17(22)12-16/h5,7-9,12,15H,3-4,6,10-11,13H2,1-2H3,(H,23,25)
• InChIKey: ZHPHWYNQOJZHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.49489
• LogD (pH = 7.4): 4.49489
• Log P: 4.49489
• 摩尔折射率: 113.9023 cm^3
• 极化性: 42.836468 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5