5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(1r,4r)-4-hydroxycyclohexyl]piperidin-2-one

• ChemBase编号: 701595
• 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)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27NO4/c1-20(11-14-2-7-17-18(10-14)25-13-24-17)9-8-19(23)21(12-20)15-3-5-16(22)6-4-15/h2,7,10,15-16,22H,3-6,8-9,11-13H2,1H3/t15-,16-,20?
• InChIKey: TYPWLBUNPFRSEE-SKIQCWHVSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(1r,4r)-4-hydroxycyclohexyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(1r,4r)-4-hydroxycyclohexyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-(trans-4-hydroxycyclohexyl)-5-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4457664
• LogD (pH = 7.4): 2.4457672
• Log P: 2.4457672
• 摩尔折射率: 93.7719 cm^3
• 极化性: 37.1109 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.93
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3