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

• ChemBase编号: 670232
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: N(C(=O)CCC(=O)OC)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H36N2O4/c1-19-6-3-4-7-21(19)17-25-13-11-20(12-14-25)16-26(18-22-8-5-15-30-22)23(27)9-10-24(28)29-2/h3-4,6-7,20,22H,5,8-18H2,1-2H3
• InChIKey: ADHCKOSWUGLWOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7607432
• LogD (pH = 7.4): 0.72351027
• Log P: 2.531711
• 摩尔折射率: 118.0993 cm^3
• 极化性: 46.132668 Å^3
• 极化表面积: 59.08 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: 3.77
• LOG S: -3.01
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9