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

• ChemBase编号: 572312
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CCCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCCCC1
• InChI: InChI=1S/C19H28N2O3/c1-24-17-8-5-7-16(13-17)14-21-12-6-9-19(23,18(21)22)15-20-10-3-2-4-11-20/h5,7-8,13,23H,2-4,6,9-12,14-15H2,1H3
• InChIKey: RIDKRCOSYUSOBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6366633
• LogD (pH = 7.4): -0.29794922
• Log P: 1.72934
• 摩尔折射率: 94.4494 cm^3
• 极化性: 36.837845 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4