methyl 3-{[2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)carbamoyl}propanoate

• ChemBase编号: 651417
• 分子式: C23H37N3O4
• 平均质量: 419.55758
• 单一同位素质量: 419.27840668
• SMILES: N1(Cc2c(OC)cccc2)CC(CN(C(=O)CCC(=O)OC)CCN(C)C)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCN(C1)Cc1ccccc1OC)CCN(C)C
• InChI: InChI=1S/C23H37N3O4/c1-24(2)14-15-26(22(27)11-12-23(28)30-4)17-19-8-7-13-25(16-19)18-20-9-5-6-10-21(20)29-3/h5-6,9-10,19H,7-8,11-18H2,1-4H3
• InChIKey: LRKJQZLUYDZVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)carbamoyl}propanoate
• 别名: methyl 4-([2-(dimethylamino)ethyl]{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}amino)-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1683917
• LogD (pH = 7.4): -0.65134907
• Log P: 1.5022305
• 摩尔折射率: 119.1869 cm^3
• 极化性: 46.606724 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -1.08
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9