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

• ChemBase编号: 367147
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C21H31N3O5/c1-3-29-20(26)14-23-21(27)24-11-5-7-16(15-24)9-10-19(25)22-13-17-6-4-8-18(12-17)28-2/h4,6,8,12,16H,3,5,7,9-11,13-15H2,1-2H3,(H,22,25)(H,23,27)
• InChIKey: UCGHYRAYPKSMGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.753155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0556494
• LogD (pH = 7.4): 1.0556495
• Log P: 1.0556495
• 摩尔折射率: 108.7107 cm^3
• 极化性: 42.257477 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: 2.24
• LOG S: -5.08
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7