4-(4-chlorophenyl)-1-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 603749
• 分子式: C23H34ClN3O2
• 平均质量: 419.98796
• 单一同位素质量: 419.23395502
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H34ClN3O2/c1-25-14-16-26(17-15-25)23(29)12-9-20-5-3-13-27(18-20)22(28)6-2-4-19-7-10-21(24)11-8-19/h7-8,10-11,20H,2-6,9,12-18H2,1H3
• InChIKey: QJTVGCXMEAVFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}butan-1-one
• 别名: 1-(3-{1-[4-(4-chlorophenyl)butanoyl]-3-piperidinyl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4513435
• LogD (pH = 7.4): 2.8535287
• Log P: 3.0163493
• 摩尔折射率: 118.1347 cm^3
• 极化性: 45.983078 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7