1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 329407
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(Cc2c(cc3c(c2)OCO3)OC)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cc2OCOc2cc1OC
• InChI: InChI=1S/C16H22N2O4/c1-17-16(19)12-5-3-4-6-18(12)9-11-7-14-15(22-10-21-14)8-13(11)20-2/h7-8,12H,3-6,9-10H2,1-2H3,(H,17,19)
• InChIKey: UFSLFEUOVGOGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2958907
• LogD (pH = 7.4): 1.2856002
• Log P: 1.3372439
• 摩尔折射率: 81.5216 cm^3
• 极化性: 32.067318 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.23
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4