3-[(cyclooctylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 342433
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC1CCCCCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC1CCCCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-27-20-12-7-9-18(15-20)16-24-14-8-13-22(26,21(24)25)17-23-19-10-5-3-2-4-6-11-19/h7,9,12,15,19,23,26H,2-6,8,10-11,13-14,16-17H2,1H3
• InChIKey: UNHVHOMXRXDCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclooctylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[(cyclooctylamino)methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-[(cyclooctylamino)methyl]-3-hydroxy-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.466662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.021588307
• LogD (pH = 7.4): 0.8375703
• Log P: 3.1843338
• 摩尔折射率: 107.2289 cm^3
• 极化性: 42.362236 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 4.16
• LOG S: -3.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5