3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 838811
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCC(CC1)C)O
• Canonical SMILES: CC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H30N2O2/c1-16-7-11-21(12-8-16)15-20(24)9-4-10-22(19(20)23)14-18-6-3-5-17(2)13-18/h3,5-6,13,16,24H,4,7-12,14-15H2,1-2H3
• InChIKey: BHYIZBAYHKFACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-[(4-methyl-1-piperidinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.452507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7208179
• LogD (pH = 7.4): 0.48451212
• Log P: 2.6874516
• 摩尔折射率: 97.576 cm^3
• 极化性: 37.929356 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.16
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4