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

• ChemBase编号: 497457
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N(C(=O)CNC)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: CNCC(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H37N3O/c1-19-7-3-4-8-21(19)13-16-25-14-11-20(12-15-25)18-26(23(27)17-24-2)22-9-5-6-10-22/h3-4,7-8,20,22,24H,5-6,9-18H2,1-2H3
• InChIKey: NPBRPPBOVPMJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(methylamino)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(methylamino)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)acetamide
• 别名: N~1~-cyclopentyl-N~2~-methyl-N~1~-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)glycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0011952
• LogD (pH = 7.4): -0.010606
• Log P: 3.2941787
• 摩尔折射率: 113.4847 cm^3
• 极化性: 44.310635 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.92
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8