N-cyclopentyl-3-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxopentanamide

• ChemBase编号: 766812
• 分子式: C26H40N2O2
• 平均质量: 412.608
• 单一同位素质量: 412.30897853
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)C(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C
• InChI: InChI=1S/C26H40N2O2/c1-4-20(2)25(29)26(30)28(24-11-7-8-12-24)19-22-13-16-27(17-14-22)18-15-23-10-6-5-9-21(23)3/h5-6,9-10,20,22,24H,4,7-8,11-19H2,1-3H3
• InChIKey: VBFOINFTPICMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxopentanamide
• IUPAC传统名: N-cyclopentyl-3-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxopentanamide
• 别名: N-cyclopentyl-3-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-oxopentanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.818225
• LogD (pH = 7.4): 4.5521455
• Log P: 5.7630386
• 摩尔折射率: 124.4988 cm^3
• 极化性: 48.36927 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8