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

• ChemBase编号: 669889
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCCC(=O)OC)CC2OCCC2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H38N2O4/c1-31-26(30)10-4-9-25(29)28(19-24-8-5-15-32-24)18-20-11-13-27(14-12-20)23-16-21-6-2-3-7-22(21)17-23/h2-3,6-7,20,23-24H,4-5,8-19H2,1H3
• InChIKey: MIUVMODNNLOALX-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-4-yl]methyl}(oxolan-2-ylmethyl)carbamoyl)butanoate
• IUPAC传统名: methyl 4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)carbamoyl)butanoate
• 别名: methyl 5-[{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.54000103
• LogD (pH = 7.4): 0.72608477
• Log P: 2.851175
• 摩尔折射率: 125.3939 cm^3
• 极化性: 49.010544 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.5
• LOG S: -4.42
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9