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

• ChemBase编号: 445562
• 分子式: C21H31FN6O
• 平均质量: 402.5088432
• 单一同位素质量: 402.25433786
• SMILES: C(=O)(Cn1ncnc1)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Cn1cncn1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H31FN6O/c1-25(2)10-11-27(21(29)15-28-17-23-16-24-28)13-18-6-5-9-26(12-18)14-19-7-3-4-8-20(19)22/h3-4,7-8,16-18H,5-6,9-15H2,1-2H3
• InChIKey: ZVLACJDVNMWSNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.127403
• LogD (pH = 7.4): -0.6025378
• Log P: 1.2477622
• 摩尔折射率: 124.8541 cm^3
• 极化性: 42.9828 Å^3
• 极化表面积: 57.5 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: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -0.34
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8