[4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-1-methylpiperazin-2-yl]methanol

• ChemBase编号: 684632
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)OCCN(C)C)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1cccc(c1OCCN(C)C)OC
• InChI: InChI=1S/C18H31N3O3/c1-19(2)10-11-24-18-15(6-5-7-17(18)23-4)12-21-9-8-20(3)16(13-21)14-22/h5-7,16,22H,8-14H2,1-4H3
• InChIKey: HPKTVGCQYFMYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-1-methylpiperazin-2-yl]methanol
• IUPAC传统名: [4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-1-methylpiperazin-2-yl]methanol
• 别名: (4-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-1-methylpiperazin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.072546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.549081
• LogD (pH = 7.4): -1.0925645
• Log P: 0.8347292
• 摩尔折射率: 97.5588 cm^3
• 极化性: 38.246803 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.08
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8