N-(3-chloro-4-fluorophenyl)-3-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 857973
• 分子式: C18H21ClFN3OS
• 平均质量: 381.8952432
• 单一同位素质量: 381.10778921
• SMILES: n1c(csc1)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1cscn1
• InChI: InChI=1S/C18H21ClFN3OS/c19-16-9-14(2-3-17(16)20)22-18(24)4-1-13-5-7-23(8-6-13)10-15-11-25-12-21-15/h2-3,9,11-13H,1,4-8,10H2,(H,22,24)
• InChIKey: UFOSUFGUHZRRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6107018
• LogD (pH = 7.4): 3.2217672
• Log P: 3.5422366
• 摩尔折射率: 100.1434 cm^3
• 极化性: 37.877373 Å^3
• 极化表面积: 45.23 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: 3.02
• LOG S: -4.56
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6