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

• ChemBase编号: 487453
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccccc1C1CCNC1
• InChI: InChI=1S/C22H27N3O2/c1-16-6-7-20(24-14-16)22(27)9-12-25(13-10-22)21(26)19-5-3-2-4-18(19)17-8-11-23-15-17/h2-7,14,17,23,27H,8-13,15H2,1H3
• InChIKey: SAVGSUZISRQTFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.398123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6956725
• LogD (pH = 7.4): -1.214221
• Log P: 1.657589
• 摩尔折射率: 106.4116 cm^3
• 极化性: 40.798855 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.34
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3