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

• ChemBase编号: 417365
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C22H35N3O2/c1-18(24-16-14-23(2)15-17-24)20-10-12-25(13-11-20)22(26)9-6-19-4-7-21(27-3)8-5-19/h4-5,7-8,18,20H,6,9-17H2,1-3H3
• InChIKey: AAWFTKPYHQJRKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0452274
• LogD (pH = 7.4): 0.3691938
• Log P: 2.2894025
• 摩尔折射率: 110.7834 cm^3
• 极化性: 43.27886 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.15
• LOG S: -3.76
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6