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

• ChemBase编号: 401741
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C22H34N2O4/c1-23(21(25)9-6-10-22(26)28-3)17-18-11-14-24(15-12-18)16-13-19-7-4-5-8-20(19)27-2/h4-5,7-8,18H,6,9-17H2,1-3H3
• InChIKey: KWBRABUTAAUGIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9365286
• LogD (pH = 7.4): 0.72453165
• Log P: 2.175259
• 摩尔折射率: 110.6226 cm^3
• 极化性: 43.165485 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.13
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9