2-(dimethylamino)-1-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 411964
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(N1CCN(CC1)CCCO)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: OCCCN1CCN(CC1)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H29N3O2/c1-15-7-4-5-8-16(15)17(19(2)3)18(23)21-12-10-20(11-13-21)9-6-14-22/h4-5,7-8,17,22H,6,9-14H2,1-3H3
• InChIKey: QEFIYIZRERKZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: 3-{4-[(dimethylamino)(2-methylphenyl)acetyl]-1-piperazinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2440476
• LogD (pH = 7.4): 0.52310425
• Log P: 0.9753904
• 摩尔折射率: 94.2952 cm^3
• 极化性: 36.498802 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.6
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6