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

• ChemBase编号: 538164
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C21H31N3O5/c1-3-29-20(26)9-12-22-21(27)24-13-10-16(11-14-24)7-8-19(25)23-17-5-4-6-18(15-17)28-2/h4-6,15-16H,3,7-14H2,1-2H3,(H,22,27)(H,23,25)
• InChIKey: RITPYZYGQDTBPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7672825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5078037
• LogD (pH = 7.4): 1.5078037
• Log P: 1.5078038
• 摩尔折射率: 110.4329 cm^3
• 极化性: 42.249336 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 2.8
• LOG S: -6.02
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7