N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 505731
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: n1cnn(c1)CCCC(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)CCCn1cncn1
• InChI: InChI=1S/C26H39N5O/c1-22-7-2-3-8-24(22)14-18-29-16-12-23(13-17-29)19-31(25-9-4-5-10-25)26(32)11-6-15-30-21-27-20-28-30/h2-3,7-8,20-21,23,25H,4-6,9-19H2,1H3
• InChIKey: HJYFJMXALDDRQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40739796
• LogD (pH = 7.4): 1.8465482
• Log P: 3.7273176
• 摩尔折射率: 142.3812 cm^3
• 极化性: 50.12392 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 10