methyl 2-[(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)amino]acetate

• ChemBase编号: 390056
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O5/c1-29-22(27)14-24-18-8-10-26(11-9-18)19-5-3-17(4-6-19)23(28)25-13-16-2-7-20-21(12-16)31-15-30-20/h2-7,12,18,24H,8-11,13-15H2,1H3,(H,25,28)
• InChIKey: GQYFXTXKRQGSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)amino]acetate
• IUPAC传统名: methyl 2-[(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}piperidin-4-yl)amino]acetate
• 别名: methyl N-[1-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}phenyl)-4-piperidinyl]glycinate

理论计算性质

JChem

• Acid pKa: 15.680733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.70047337
• LogD (pH = 7.4): 1.7155058
• Log P: 1.7709482
• 摩尔折射率: 115.8513 cm^3
• 极化性: 44.51492 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -4.42
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7