methyl 3-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)carbamoyl]propanoate

• ChemBase编号: 614676
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N(C(=O)CCC(=O)OC)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H33N3O3/c1-20-6-3-4-8-23(20)19-27-14-11-21(12-15-27)17-28(18-22-7-5-13-26-16-22)24(29)9-10-25(30)31-2/h3-8,13,16,21H,9-12,14-15,17-19H2,1-2H3
• InChIKey: LEKVIBPGFGILBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)carbamoyl]propanoate
• 别名: methyl 4-[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(3-pyridinylmethyl)amino]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7448059
• LogD (pH = 7.4): 0.8107124
• Log P: 2.6199226
• 摩尔折射率: 122.3003 cm^3
• 极化性: 47.494183 Å^3
• 极化表面积: 62.74 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.05
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9