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

• ChemBase编号: 677823
• 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(c1cc(ccc1)C)N(C)C
• Canonical SMILES: OCCCN1CCN(CC1)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C18H29N3O2/c1-15-6-4-7-16(14-15)17(19(2)3)18(23)21-11-9-20(10-12-21)8-5-13-22/h4,6-7,14,17,22H,5,8-13H2,1-3H3
• InChIKey: YANLODKTQAKDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: 3-{4-[(dimethylamino)(3-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): -2.1889966
• LogD (pH = 7.4): 0.5491185
• Log P: 0.9753904
• 摩尔折射率: 94.2952 cm^3
• 极化性: 36.4985 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