1-[(5-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,4-dimethylphenyl)methyl]-4-methylpiperazine

• ChemBase编号: 585281
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: c1(cc(c(cc1C)C)CN1CCN(CC1)C)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1cc(CN2CCN(CC2)C)c(cc1C)C
• InChI: InChI=1S/C22H37N3O/c1-18-12-19(2)22(16-25-7-5-6-20(14-25)17-26-4)13-21(18)15-24-10-8-23(3)9-11-24/h12-13,20H,5-11,14-17H2,1-4H3
• InChIKey: FCHCBWWLHAJQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,4-dimethylphenyl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(5-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,4-dimethylphenyl)methyl]-4-methylpiperazine
• 别名: 1-(5-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,4-dimethylbenzyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9477808
• LogD (pH = 7.4): 0.09360651
• Log P: 3.1933453
• 摩尔折射率: 112.4706 cm^3
• 极化性: 43.484215 Å^3
• 极化表面积: 18.95 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: 1.8
• LOG S: -2.35
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6