3-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 778873
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H35N3O3/c1-24-14-16-25(17-15-24)22(27)11-9-19-6-5-13-26(18-19)23(28)12-10-20-7-3-4-8-21(20)29-2/h3-4,7-8,19H,5-6,9-18H2,1-2H3
• InChIKey: DIZIDBLAAQENKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinyl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24505895
• LogD (pH = 7.4): 1.6472442
• Log P: 1.8100647
• 摩尔折射率: 115.1921 cm^3
• 极化性: 44.79567 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.45
• LOG S: -2.08
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6