methyl 3-[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)carbamoyl]propanoate

• ChemBase编号: 596158
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)CCC(=O)OC
• Canonical SMILES: COCCN(C(=O)CCC(=O)OC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H34N2O5/c1-27-15-14-24(21(25)8-9-22(26)29-3)16-18-10-12-23(13-11-18)17-19-6-4-5-7-20(19)28-2/h4-7,18H,8-17H2,1-3H3
• InChIKey: KTYGCFFLCZQNTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3986506
• LogD (pH = 7.4): 0.36610046
• Log P: 1.3950539
• 摩尔折射率: 112.3101 cm^3
• 极化性: 43.941986 Å^3
• 极化表面积: 68.31 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: 2.7
• LOG S: -1.84
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9