5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(methoxymethyl)cyclopropyl]methyl}-5-methylpiperidin-2-one

• ChemBase编号: 551470
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CC1(CC1)COC
• Canonical SMILES: COCC1(CC1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27NO4/c1-19(10-15-3-4-16-17(9-15)25-14-24-16)6-5-18(22)21(11-19)12-20(7-8-20)13-23-2/h3-4,9H,5-8,10-14H2,1-2H3
• InChIKey: QOZYGVHZYXVMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(methoxymethyl)cyclopropyl]methyl}-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(methoxymethyl)cyclopropyl]methyl}-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-{[1-(methoxymethyl)cyclopropyl]methyl}-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.554148
• LogD (pH = 7.4): 2.5541487
• Log P: 2.5541487
• 摩尔折射率: 93.9542 cm^3
• 极化性: 37.182404 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -5.14
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6