1-[(2-methoxyphenyl)methyl]-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 674223
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3ncccc3)CC2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H30N4O3/c1-31-22-8-3-2-6-19(22)16-28-17-20(9-10-23(28)29)24(30)27-14-12-26(13-15-27)18-21-7-4-5-11-25-21/h2-8,11,20H,9-10,12-18H2,1H3
• InChIKey: HOFDOIQVELYSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(2-methoxybenzyl)-5-{[4-(2-pyridinylmethyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7522721
• LogD (pH = 7.4): 1.1029457
• Log P: 1.1098909
• 摩尔折射率: 118.5165 cm^3
• 极化性: 46.12231 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.16
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5