methyl 4-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}butanoate

• ChemBase编号: 364401
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)CCCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O3/c1-25-20(24)10-4-9-19(23)21-17-8-5-11-22(14-17)18-12-15-6-2-3-7-16(15)13-18/h2-3,6-7,17-18H,4-5,8-14H2,1H3,(H,21,23)
• InChIKey: CCKLRESWQVZXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}butanoate
• 别名: methyl 5-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.773849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86057264
• LogD (pH = 7.4): 0.8258688
• Log P: 2.205712
• 摩尔折射率: 97.2037 cm^3
• 极化性: 37.99621 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.72
• LOG S: -3.89
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6