5-methyl-2-(4-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 656344
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C1(c2ncc(cc2)C)(CN2CC(C(=O)c3cnccc3)CCC2)CCNCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C23H30N4O/c1-18-6-7-21(26-14-18)23(8-11-24-12-9-23)17-27-13-3-5-20(16-27)22(28)19-4-2-10-25-15-19/h2,4,6-7,10,14-15,20,24H,3,5,8-9,11-13,16-17H2,1H3
• InChIKey: RRLVRNRFVPWKQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(4-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 5-methyl-2-(4-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}piperidin-4-yl)pyridine
• 别名: (1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-3-yl)(pyridin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.952643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8874161
• LogD (pH = 7.4): -1.3291247
• Log P: 2.2535172
• 摩尔折射率: 111.856 cm^3
• 极化性: 43.570484 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5