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

• ChemBase编号: 583816
• 分子式: C22H33FN6O
• 平均质量: 416.5354232
• 单一同位素质量: 416.26998793
• SMILES: n1cnn(c1)CCC(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCn1cncn1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H33FN6O/c1-26(2)12-13-28(22(30)9-11-29-18-24-17-25-29)15-19-6-5-10-27(14-19)16-20-7-3-4-8-21(20)23/h3-4,7-8,17-19H,5-6,9-16H2,1-2H3
• InChIKey: MFMHXTSDZJREHB-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)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.890461
• LogD (pH = 7.4): -0.3655638
• Log P: 1.484775
• 摩尔折射率: 129.5535 cm^3
• 极化性: 44.821053 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -0.83
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 9