4-(5-methylpyridin-2-yl)-1-[4-(piperidin-3-ylmethyl)benzoyl]piperidin-4-ol

• ChemBase编号: 423204
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C24H31N3O2/c1-18-4-9-22(26-16-18)24(29)10-13-27(14-11-24)23(28)21-7-5-19(6-8-21)15-20-3-2-12-25-17-20/h4-9,16,20,25,29H,2-3,10-15,17H2,1H3
• InChIKey: DGODKIUQHHZWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[4-(piperidin-3-ylmethyl)benzoyl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[4-(piperidin-3-ylmethyl)benzoyl]piperidin-4-ol
• 别名: 4-(5-methyl-2-pyridinyl)-1-[4-(3-piperidinylmethyl)benzoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.397832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79877824
• LogD (pH = 7.4): -0.11641797
• Log P: 2.5467262
• 摩尔折射率: 115.6136 cm^3
• 极化性: 44.484814 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.43
• LOG S: -3.29
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4