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

• ChemBase编号: 411316
• 分子式: C27H43N3O2
• 平均质量: 441.64922
• 单一同位素质量: 441.33552763
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C(C)C
• InChI: InChI=1S/C27H43N3O2/c1-20(2)26(28-22(4)31)27(32)30(25-11-7-8-12-25)19-23-13-16-29(17-14-23)18-15-24-10-6-5-9-21(24)3/h5-6,9-10,20,23,25-26H,7-8,11-19H2,1-4H3,(H,28,31)
• InChIKey: MGWOQQXHOIAHJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.133944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8170329
• LogD (pH = 7.4): 2.2559416
• Log P: 4.1367044
• 摩尔折射率: 131.6434 cm^3
• 极化性: 51.34124 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -4.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8