2-methyl-5-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrazine

• ChemBase编号: 508179
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC(c2ncc(cc2)C)(CN2CCCC2)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)c1ncc(nc1)C)CN1CCCC1
• InChI: InChI=1S/C22H29N5O/c1-17-5-6-20(25-13-17)22(16-26-9-3-4-10-26)7-11-27(12-8-22)21(28)19-15-23-18(2)14-24-19/h5-6,13-15H,3-4,7-12,16H2,1-2H3
• InChIKey: SQRGBWLPHHQXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrazine
• 别名: 2-methyl-5-{[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8496817
• LogD (pH = 7.4): -0.35722515
• Log P: 1.4397223
• 摩尔折射率: 109.651 cm^3
• 极化性: 42.084183 Å^3
• 极化表面积: 62.22 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: 1.35
• LOG S: -3.12
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4