2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide

• ChemBase编号: 490510
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)N[C@@H]1CC[C@H](CC1)O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C20H29N3O4/c1-27-18-5-3-2-4-14(18)13-23-11-10-21-20(26)17(23)12-19(25)22-15-6-8-16(24)9-7-15/h2-5,15-17,24H,6-13H2,1H3,(H,21,26)(H,22,25)/t15-,16-,17?
• InChIKey: AIRLEQWXAYMELI-BDWYFLKXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• 别名: N-(trans-4-hydroxycyclohexyl)-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.029056
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3664951
• LogD (pH = 7.4): 0.22024208
• Log P: 0.23640092
• 摩尔折射率: 101.8303 cm^3
• 极化性: 39.908634 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 0.76
• LOG S: -0.66
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5