1-(1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 378512
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(C(C2CCN(Cc3cc(c(cc3C)OC)C)CC2)C)CCN(CC1)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C22H37N3O/c1-17-15-22(26-5)18(2)14-21(17)16-24-8-6-20(7-9-24)19(3)25-12-10-23(4)11-13-25/h14-15,19-20H,6-13,16H2,1-5H3
• InChIKey: HETUFYVXVYXRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(4-methoxy-2,5-dimethylbenzyl)piperidin-4-yl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9051795
• LogD (pH = 7.4): -0.044058565
• Log P: 3.5349157
• 摩尔折射率: 111.8843 cm^3
• 极化性: 43.47247 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.27
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5