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

• ChemBase编号: 596461
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O3/c1-14-10-22-16(11-21-14)19(24)23-7-3-6-20(2,12-23)9-15-4-5-17-18(8-15)26-13-25-17/h4-5,8,10-11H,3,6-7,9,12-13H2,1-2H3
• InChIKey: VWCXDOVFDMZGFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -5.2
• 极化表面积: 64.55 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1480584
• LogD (pH = 7.4): 2.1480598
• Log P: 2.1480598
• 摩尔折射率: 96.3101 cm^3
• 极化性: 37.37272 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3