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

• ChemBase编号: 381539
• 分子式: C22H27ClN2O3S
• 平均质量: 434.97938
• 单一同位素质量: 434.14309141
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O3S/c1-29-15-18-9-10-20(28-18)22(27)25-12-4-5-16(14-25)8-11-21(26)24-13-17-6-2-3-7-19(17)23/h2-3,6-7,9-10,16H,4-5,8,11-15H2,1H3,(H,24,26)
• InChIKey: SKVPTTHGAUMYMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.397883
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.496093
• LogD (pH = 7.4): 3.496093
• Log P: 3.4960933
• 摩尔折射率: 118.465 cm^3
• 极化性: 45.310543 Å^3
• 极化表面积: 62.55 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: 3.17
• LOG S: -5.45
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7