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

• ChemBase编号: 665644
• 分子式: C20H29ClN2O2S
• 平均质量: 396.97446
• 单一同位素质量: 396.16382686
• SMILES: N1(CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)C1CCSCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C1CCSCC1)Cl
• InChI: InChI=1S/C20H29ClN2O2S/c1-25-19-6-5-16(21)13-18(19)22-20(24)7-4-15-3-2-10-23(14-15)17-8-11-26-12-9-17/h5-6,13,15,17H,2-4,7-12,14H2,1H3,(H,22,24)
• InChIKey: QSVQJYYVHTXKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.304434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25159174
• LogD (pH = 7.4): 1.1930364
• Log P: 3.7077396
• 摩尔折射率: 111.4675 cm^3
• 极化性: 42.97557 Å^3
• 极化表面积: 41.57 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: 3.19
• LOG S: -5.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5