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

• ChemBase编号: 771759
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CCC(CC1)C)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-7-11-21(12-8-16)15-20(24)9-4-10-22(19(20)23)14-17-5-3-6-18(13-17)25-2/h3,5-6,13,16,24H,4,7-12,14-15H2,1-2H3
• InChIKey: QIJFAGLTFRKASH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.389656
• LogD (pH = 7.4): -0.17566244
• Log P: 2.016359
• 摩尔折射率: 98.998 cm^3
• 极化性: 38.678833 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: 3.17
• LOG S: -2.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4