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

• ChemBase编号: 422218
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O3/c1-22(10-15-3-6-18-19(9-15)28-14-27-18)7-2-8-25(13-22)21(26)17-11-23-20(24-12-17)16-4-5-16/h3,6,9,11-12,16H,2,4-5,7-8,10,13-14H2,1H3
• InChIKey: GTDJISVUDWXUAN-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-cyclopropylpyrimidine
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-cyclopropylpyrimidine
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-2-cyclopropylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3936112
• LogD (pH = 7.4): 3.393618
• Log P: 3.393618
• 摩尔折射率: 105.0923 cm^3
• 极化性: 40.32321 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: 2.46
• LOG S: -5.4
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4