ethyl 3-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}amino)propanoate

• ChemBase编号: 453268
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)NCCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O3/c1-2-26-19(24)9-10-21-20(25)22-17-8-5-11-23(14-17)18-12-15-6-3-4-7-16(15)13-18/h3-4,6-7,17-18H,2,5,8-14H2,1H3,(H2,21,22,25)
• InChIKey: FYQPUXAGPJKNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}amino)propanoate
• IUPAC传统名: ethyl 3-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}amino)propanoate
• 别名: ethyl N-({[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.090267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1475631
• LogD (pH = 7.4): 0.54877037
• Log P: 1.8982153
• 摩尔折射率: 100.8154 cm^3
• 极化性: 39.13682 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7