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

• ChemBase编号: 857725
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(Cc2cc(c(cc2C)C)CN2CCN(CC2)C)C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1cc(CN2CCN(CC2)C)c(cc1C)C
• InChI: InChI=1S/C22H37N3O/c1-18-13-19(2)21(16-25-8-6-5-7-22(25)17-26-4)14-20(18)15-24-11-9-23(3)10-12-24/h13-14,22H,5-12,15-17H2,1-4H3
• InChIKey: QIATUSYCTNEVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-2,4-dimethylphenyl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-2,4-dimethylphenyl)methyl]-4-methylpiperazine
• 别名: 1-(5-{[2-(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): -2.4510093
• LogD (pH = 7.4): 0.7759966
• Log P: 3.5931594
• 摩尔折射率: 112.1316 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: 2.03
• LOG S: -2.55
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6