3-(hydroxymethyl)-1-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperidin-3-ol

• ChemBase编号: 386720
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCC(C(=O)N2CC(O)(CO)CCC2)CC1)c1c(C)cccc1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C20H28N2O4/c1-15-5-2-3-6-17(15)19(25)21-11-7-16(8-12-21)18(24)22-10-4-9-20(26,13-22)14-23/h2-3,5-6,16,23,26H,4,7-14H2,1H3
• InChIKey: CXXLBSULQGJEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[1-(2-methylbenzoyl)-4-piperidinyl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.55979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5073075
• LogD (pH = 7.4): 0.5073087
• Log P: 0.507309
• 摩尔折射率: 99.6539 cm^3
• 极化性: 38.039696 Å^3
• 极化表面积: 81.08 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: -0.32
• LOG S: -2.87
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3