4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]morpholine

• ChemBase编号: 369557
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C19H26N2O4/c1-19(12-15-3-4-16-17(11-15)25-14-24-16)5-2-6-21(13-19)18(22)20-7-9-23-10-8-20/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: LSNSEGYTPYOBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]morpholine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]morpholine
• 别名: 4-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.107315
• LogD (pH = 7.4): 2.1073158
• Log P: 2.1073158
• 摩尔折射率: 93.2785 cm^3
• 极化性: 36.49173 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.64
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2