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

• ChemBase编号: 504397
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)NCC(=O)OCC)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)NCC(=O)OCC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H35N3O4/c1-3-30-22(27)15-24-23(28)26(11-12-29-2)17-18-7-6-10-25(16-18)21-13-19-8-4-5-9-20(19)14-21/h4-5,8-9,18,21H,3,6-7,10-17H2,1-2H3,(H,24,28)
• InChIKey: RRKPNNWKBVAELC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.951985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4910637
• LogD (pH = 7.4): -0.17283973
• Log P: 1.8826576
• 摩尔折射率: 116.9962 cm^3
• 极化性: 45.35839 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.75
• LOG S: -5.06
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7