methyl 4-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]butanoate

• ChemBase编号: 314807
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H34N2O3/c1-18-8-4-5-10-20(18)13-15-24-14-7-9-19(17-24)16-23(2)21(25)11-6-12-22(26)27-3/h4-5,8,10,19H,6-7,9,11-17H2,1-3H3
• InChIKey: VCOFZNUUCJFURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]butanoate
• 别名: methyl 5-[methyl({1-[2-(2-methylphenyl)ethyl]-3-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): -0.45713037
• LogD (pH = 7.4): 0.93130016
• Log P: 2.8879087
• 摩尔折射率: 109.1018 cm^3
• 极化性: 42.40946 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9