N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 744063
• 分子式: C26H34N6O
• 平均质量: 446.58776
• 单一同位素质量: 446.27940974
• SMILES: n1cnn(c1)CCCC(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCCn1cncn1
• InChI: InChI=1S/C26H34N6O/c1-22-6-2-3-8-25(22)19-30-14-10-23(11-15-30)17-31(18-24-7-4-12-27-16-24)26(33)9-5-13-32-21-28-20-29-32/h2-4,6-8,12,16,20-21,23H,5,9-11,13-15,17-19H2,1H3
• InChIKey: MBDYXGKRYSOGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.77421874
• LogD (pH = 7.4): 0.7815417
• Log P: 2.590755
• 摩尔折射率: 143.6687 cm^3
• 极化性: 50.410736 Å^3
• 极化表面积: 67.15 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: 2.66
• LOG S: -3.02
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 10