N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 626198
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: n1c(n[nH]c1C)CCC(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C21H30FN5O/c1-16-23-20(25-24-16)6-7-21(28)26(2)15-18-9-12-27(13-10-18)11-8-17-4-3-5-19(22)14-17/h3-5,14,18H,6-13,15H2,1-2H3,(H,23,24,25)
• InChIKey: MERAGUWQOJXDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.23536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.520875
• LogD (pH = 7.4): 1.2434218
• Log P: 2.0755882
• 摩尔折射率: 110.3466 cm^3
• 极化性: 41.303543 Å^3

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.51