2-{4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 438374
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)C2CCN(CC2)CCO)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C21H32N2O3/c1-17-4-2-6-20(14-17)26-16-18-5-3-9-23(15-18)21(25)19-7-10-22(11-8-19)12-13-24/h2,4,6,14,18-19,24H,3,5,7-13,15-16H2,1H3
• InChIKey: ILACLTCLQQQTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}ethanol
• 别名: 2-[4-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0906315
• LogD (pH = 7.4): 0.63477325
• Log P: 1.8813777
• 摩尔折射率: 104.0225 cm^3
• 极化性: 40.447918 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.43
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6