N-(3-chloro-4-fluorophenyl)-3-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 408946
• 分子式: C19H26ClFN2OS
• 平均质量: 384.9389432
• 单一同位素质量: 384.14384036
• SMILES: N1(C2CCSCC2)CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H26ClFN2OS/c20-17-13-15(2-3-18(17)21)22-19(24)4-1-14-5-9-23(10-6-14)16-7-11-25-12-8-16/h2-3,13-14,16H,1,4-12H2,(H,22,24)
• InChIKey: JJDNEGKZTPEEPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134513
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.45368856
• LogD (pH = 7.4): 1.1834897
• Log P: 3.930159
• 摩尔折射率: 105.2977 cm^3
• 极化性: 40.160103 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.65
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5