3-[4-(dimethylamino)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 518753
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H34N4O/c1-22(2)19-7-4-18(5-8-19)6-9-21(26)25-16-14-24(15-17-25)20-10-12-23(3)13-11-20/h4-5,7-8,20H,6,9-17H2,1-3H3
• InChIKey: KVUKVIVREBCMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
• 别名: N,N-dimethyl-4-{3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4045312
• LogD (pH = 7.4): -0.06795391
• Log P: 1.6779418
• 摩尔折射率: 109.512 cm^3
• 极化性: 41.90538 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5