5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 402841
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O3/c1-21(10-15-4-5-18-19(9-15)27-14-26-18)6-3-7-24(13-21)20(25)17-8-16(11-22)12-23(17)2/h4-5,8-9,12H,3,6-7,10,13-14H2,1-2H3
• InChIKey: XUXDIEDHZNVDSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1458416
• LogD (pH = 7.4): 3.1458416
• Log P: 3.1458416
• 摩尔折射率: 101.659 cm^3
• 极化性: 38.69621 Å^3
• 极化表面积: 67.49 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: 2.06
• LOG S: -5.85
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 3