N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 357461
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: n1cnn(c1)CCCC(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CCCn1cncn1
• InChI: InChI=1S/C24H36N6O/c31-24(11-6-14-30-20-26-19-27-30)29(16-21-7-4-12-25-15-21)18-22-8-5-13-28(17-22)23-9-2-1-3-10-23/h4,7,12,15,19-20,22-23H,1-3,5-6,8-11,13-14,16-18H2
• InChIKey: CCKZMARVMQPKHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[(1-cyclohexyl-3-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): -1.3330461
• LogD (pH = 7.4): -0.3739167
• Log P: 2.193688
• 摩尔折射率: 134.9303 cm^3
• 极化性: 47.530094 Å^3
• 极化表面积: 67.15 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: 2.2
• LOG S: -2.77
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9