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

• ChemBase编号: 413348
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2ccncc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1ccncc1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O3/c1-20(12-15-3-4-17-18(11-15)25-14-24-17)7-2-10-22(13-20)19(23)16-5-8-21-9-6-16/h3-6,8-9,11H,2,7,10,12-14H2,1H3
• InChIKey: WVJWPDIRGZXNSC-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]pyridine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]pyridine
• 别名: 4-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.845646
• LogD (pH = 7.4): 2.8484755
• Log P: 2.8485117
• 摩尔折射率: 94.2475 cm^3
• 极化性: 36.48276 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.56
• LOG S: -4.69
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3