3-[1-(3-ethynylbenzoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 662507
• 分子式: C24H25FN2O2
• 平均质量: 392.4659032
• 单一同位素质量: 392.19000627
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C24H25FN2O2/c1-2-18-7-5-10-20(15-18)24(29)27-14-6-8-19(17-27)12-13-23(28)26-16-21-9-3-4-11-22(21)25/h1,3-5,7,9-11,15,19H,6,8,12-14,16-17H2,(H,26,28)
• InChIKey: AAOPWIVNILDYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-ethynylbenzoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(3-ethynylbenzoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(3-ethynylbenzoyl)-3-piperidinyl]-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.742863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4902163
• LogD (pH = 7.4): 3.4902165
• Log P: 3.4902165
• 摩尔折射率: 109.131 cm^3
• 极化性: 42.03371 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.8
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7