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

• ChemBase编号: 458674
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC1CCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC1CCCC1
• InChI: InChI=1S/C19H28N2O3/c1-24-17-9-4-6-15(12-17)13-21-11-5-10-19(23,18(21)22)14-20-16-7-2-3-8-16/h4,6,9,12,16,20,23H,2-3,5,7-8,10-11,13-14H2,1H3
• InChIKey: DXAZIXPQFDVLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.460603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3362654
• LogD (pH = 7.4): -0.3237919
• Log P: 1.8506278
• 摩尔折射率: 93.4259 cm^3
• 极化性: 36.837845 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: 2.48
• LOG S: -2.78
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5