ethyl 2-(1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate

• ChemBase编号: 374256
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(CC(=O)OCC)C)ccc2)CC1)C1CC1
• Canonical SMILES: CCOC(=O)CN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C21H28N2O5/c1-3-27-19(24)14-22(2)20(25)16-5-4-6-18(13-16)28-17-9-11-23(12-10-17)21(26)15-7-8-15/h4-6,13,15,17H,3,7-12,14H2,1-2H3
• InChIKey: KYPBDADZDNHYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate
• IUPAC传统名: ethyl 2-(1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}-N-methylformamido)acetate
• 别名: ethyl N-(3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1277487
• LogD (pH = 7.4): 1.127749
• Log P: 1.127749
• 摩尔折射率: 104.1168 cm^3
• 极化性: 40.179554 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -3.42
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6