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

• ChemBase编号: 421994
• 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(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCCn1cncn1)C
• InChI: InChI=1S/C21H30FN5O/c1-25(21(28)5-3-12-27-17-23-16-24-27)14-19-4-2-11-26(15-19)13-10-18-6-8-20(22)9-7-18/h6-9,16-17,19H,2-5,10-15H2,1H3
• InChIKey: KSPZQVFHSLPKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-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): -1.166957
• LogD (pH = 7.4): 0.4179047
• Log P: 2.043453
• 摩尔折射率: 121.0444 cm^3
• 极化性: 41.3814 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: -3.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9