methyl 2-(1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}-N-methylformamido)acetate

• ChemBase编号: 397519
• 分子式: C21H28N2O6
• 平均质量: 404.45682
• 单一同位素质量: 404.19473663
• SMILES: c1(C(=O)N(CC(=O)OC)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COC(=O)CN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C21H28N2O6/c1-22(13-19(24)28-3)21(26)17-12-16(27-2)6-7-18(17)29-15-8-10-23(11-9-15)20(25)14-4-5-14/h6-7,12,14-15H,4-5,8-11,13H2,1-3H3
• InChIKey: PFJMCSXNIDPAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}-N-methylformamido)acetate
• IUPAC传统名: methyl 2-(1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}-N-methylformamido)acetate
• 别名: methyl N-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6132695
• LogD (pH = 7.4): 0.61326975
• Log P: 0.61326975
• 摩尔折射率: 105.8314 cm^3
• 极化性: 40.891853 Å^3
• 极化表面积: 85.38 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: 0
• Log P: 0.19
• LOG S: -2.71
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6