5-methyl-2-[1-(pyridine-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine

• ChemBase编号: 640761
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(c2ncc(cc2)C)(CN2CCCC2)CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)c1ccncc1)CN1CCCC1
• InChI: InChI=1S/C22H28N4O/c1-18-4-5-20(24-16-18)22(17-25-12-2-3-13-25)8-14-26(15-9-22)21(27)19-6-10-23-11-7-19/h4-7,10-11,16H,2-3,8-9,12-15,17H2,1H3
• InChIKey: AHVCBQWANYNYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[1-(pyridine-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• IUPAC传统名: 5-methyl-2-[1-(pyridine-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• 别名: 2-[1-isonicotinoyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]-5-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1521
• LogD (pH = 7.4): 0.3431905
• Log P: 2.1401742
• 摩尔折射率: 107.5884 cm^3
• 极化性: 41.20809 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.87
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4