2-(1,4-dimethylpiperazin-2-yl)-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)acetamide

• ChemBase编号: 329727
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N(Cc1c2c(ccc1)cccc2)CCCO
• Canonical SMILES: OCCCN(C(=O)CC1CN(C)CCN1C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c1-23-12-13-24(2)20(17-23)15-22(27)25(11-6-14-26)16-19-9-5-8-18-7-3-4-10-21(18)19/h3-5,7-10,20,26H,6,11-17H2,1-2H3
• InChIKey: RMNCOQLCOFNWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)acetamide
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)acetamide
• 别名: 2-(1,4-dimethylpiperazin-2-yl)-N-(3-hydroxypropyl)-N-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.932505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3661034
• LogD (pH = 7.4): 0.38065228
• Log P: 1.5362693
• 摩尔折射率: 110.3285 cm^3
• 极化性: 44.12032 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7