methyl 4-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]butanoate

• ChemBase编号: 588917
• 分子式: C26H40N2O3
• 平均质量: 428.6074
• 单一同位素质量: 428.30389315
• SMILES: N(C(=O)CCCC(=O)OC)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: COC(=O)CCCC(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H40N2O3/c1-21-8-3-4-9-23(21)16-19-27-17-14-22(15-18-27)20-28(24-10-5-6-11-24)25(29)12-7-13-26(30)31-2/h3-4,8-9,22,24H,5-7,10-20H2,1-2H3
• InChIKey: AVKNUUDGBIYCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]butanoate
• 别名: methyl 5-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8813793
• LogD (pH = 7.4): 2.3202875
• Log P: 4.2010536
• 摩尔折射率: 125.6138 cm^3
• 极化性: 49.049606 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10