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

• ChemBase编号: 334579
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-14-17(11-22-15(2)23-14)20(25)24-8-4-7-21(3,12-24)10-16-5-6-18-19(9-16)27-13-26-18/h5-6,9,11H,4,7-8,10,12-13H2,1-3H3
• InChIKey: QKRSQHUKFLCUQN-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]-2,4-dimethylpyrimidine
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2,4-dimethylpyrimidine
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8788946
• LogD (pH = 7.4): 2.8791456
• Log P: 2.8791487
• 摩尔折射率: 102.2846 cm^3
• 极化性: 39.132988 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -5.1
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3