5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-(propan-2-yl)pyrimidine

• ChemBase编号: 501588
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cnc(nc2)C(C)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O3/c1-15(2)20-23-11-17(12-24-20)21(26)25-8-4-7-22(3,13-25)10-16-5-6-18-19(9-16)28-14-27-18/h5-6,9,11-12,15H,4,7-8,10,13-14H2,1-3H3
• InChIKey: JQAPVKKMXQILLT-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]-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-isopropylpyrimidine
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-2-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8640442
• LogD (pH = 7.4): 3.8640523
• Log P: 3.8640525
• 摩尔折射率: 106.8945 cm^3
• 极化性: 41.04712 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 2.97
• LOG S: -5.51
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4