3-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 357387
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CCC2CN(Cc3cc(cc(c3)OC)OC)CCC2)CCN(CC1)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)CCC(=O)N2CCN(CC2)C)cc(c1)OC
• InChI: InChI=1S/C22H35N3O3/c1-23-9-11-25(12-10-23)22(26)7-6-18-5-4-8-24(16-18)17-19-13-20(27-2)15-21(14-19)28-3/h13-15,18H,4-12,16-17H2,1-3H3
• InChIKey: VHZPFAGVBRZANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(3,5-dimethoxybenzyl)-3-piperidinyl]propanoyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4717133
• LogD (pH = 7.4): 0.69710654
• Log P: 1.8710637
• 摩尔折射率: 112.6738 cm^3
• 极化性: 43.945408 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -0.77
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5