ethyl 2-[(4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carbonyl)amino]acetate

• ChemBase编号: 777499
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O5/c1-3-28-19(25)14-21-20(26)23-11-9-15(10-12-23)7-8-18(24)22-16-5-4-6-17(13-16)27-2/h4-6,13,15H,3,7-12,14H2,1-2H3,(H,21,26)(H,22,24)
• InChIKey: HWKMJWFJGGVWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carbonyl)amino]acetate
• IUPAC传统名: ethyl 2-(4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carbonylamino)acetate
• 别名: ethyl N-[(4-{3-[(3-methoxyphenyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 13.740095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.270791
• LogD (pH = 7.4): 1.2707909
• Log P: 1.270791
• 摩尔折射率: 105.7335 cm^3
• 极化性: 40.41576 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.43
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6