1-(cyclobutylmethyl)-3-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 520027
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc2c(c1)OCCCO2)CC1CCC1
• InChI: InChI=1S/C21H30N2O4/c24-20-21(25,8-2-9-23(20)14-16-4-1-5-16)15-22-13-17-6-7-18-19(12-17)27-11-3-10-26-18/h6-7,12,16,22,25H,1-5,8-11,13-15H2
• InChIKey: BWLLYKOIEGJIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-3-hydroxypiperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-3-hydroxypiperidin-2-one

理论计算性质

JChem

• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.45185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3565294
• LogD (pH = 7.4): 0.31502032
• Log P: 1.4518354
• 摩尔折射率: 102.9153 cm^3
• 极化性: 40.47855 Å^3

Provided by Chembridge

• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.77