1-[(3-methoxyphenyl)methyl]-4-[2-(morpholin-4-ylmethyl)propanoyl]piperazin-2-one

• ChemBase编号: 777398
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)C(CN2CCOCC2)C)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)C(CN1CCOCC1)C
• InChI: InChI=1S/C20H29N3O4/c1-16(13-21-8-10-27-11-9-21)20(25)23-7-6-22(19(24)15-23)14-17-4-3-5-18(12-17)26-2/h3-5,12,16H,6-11,13-15H2,1-2H3
• InChIKey: RCNRASIDFAVZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[2-(morpholin-4-ylmethyl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[2-(morpholin-4-ylmethyl)propanoyl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[2-methyl-3-(4-morpholinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416538
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5866151
• LogD (pH = 7.4): 0.041762304
• Log P: 0.3837306
• 摩尔折射率: 102.8437 cm^3
• 极化性: 39.979515 Å^3
• 极化表面积: 62.32 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: 0.44
• LOG S: -2.31
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6