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

• ChemBase编号: 864504
• 分子式: C20H23ClFN3O
• 平均质量: 375.8675232
• 单一同位素质量: 375.15136827
• SMILES: N1(Cc2ccncc2)CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H23ClFN3O/c21-18-13-17(2-3-19(18)22)24-20(26)4-1-15-7-11-25(12-8-15)14-16-5-9-23-10-6-16/h2-3,5-6,9-10,13,15H,1,4,7-8,11-12,14H2,(H,24,26)
• InChIKey: IWUSXWPOXRXVKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.13446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4718869
• LogD (pH = 7.4): 2.1355908
• Log P: 3.5842996
• 摩尔折射率: 103.3003 cm^3
• 极化性: 39.148514 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: 3.86
• LOG S: -4.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6