N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 532508
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1cnn(c1)CCC(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)CCn1cncn1
• InChI: InChI=1S/C20H28FN5O/c1-24(20(27)9-12-26-16-22-15-23-26)13-17-5-4-10-25(14-17)11-8-18-6-2-3-7-19(18)21/h2-3,6-7,15-17H,4-5,8-14H2,1H3
• InChIKey: RVQCEWNZWGMCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2345072
• LogD (pH = 7.4): 0.48523518
• Log P: 1.7547916
• 摩尔折射率: 116.2894 cm^3
• 极化性: 39.54594 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.51
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8