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

• ChemBase编号: 462781
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: n1cnn(c1)CCCC(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)CCCn1cncn1
• InChI: InChI=1S/C21H30FN5O/c1-25(21(28)7-4-11-27-17-23-16-24-27)15-18-8-12-26(13-9-18)14-10-19-5-2-3-6-20(19)22/h2-3,5-6,16-18H,4,7-15H2,1H3
• InChIKey: DLWSMQDTIVNNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91094464
• LogD (pH = 7.4): 0.83199793
• Log P: 2.0018961
• 摩尔折射率: 121.1432 cm^3
• 极化性: 41.383125 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.95
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9