1-methyl-4-[2-(2-{[3-(propan-2-yl)piperidin-1-yl]methyl}phenoxy)ethyl]piperazine

• ChemBase编号: 460849
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)CC(C(C)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1CCCC(C1)C(C)C
• InChI: InChI=1S/C22H37N3O/c1-19(2)20-8-6-10-25(17-20)18-21-7-4-5-9-22(21)26-16-15-24-13-11-23(3)12-14-24/h4-5,7,9,19-20H,6,8,10-18H2,1-3H3
• InChIKey: FTRNOKOQWYMUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(2-{[3-(propan-2-yl)piperidin-1-yl]methyl}phenoxy)ethyl]piperazine
• IUPAC传统名: 1-(2-{2-[(3-isopropylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-methylpiperazine
• 别名: 1-(2-{2-[(3-isopropylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3881085
• LogD (pH = 7.4): 0.8475847
• Log P: 3.569662
• 摩尔折射率: 110.8963 cm^3
• 极化性: 43.630962 Å^3
• 极化表面积: 18.95 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: 3.12
• LOG S: -3.48
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7