[4-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 406275
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: c1(cc(c(cc1C)C)CN1CCN(CC1)C)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(CN2CCN(CC2)C)c(cc1C)C
• InChI: InChI=1S/C21H35N3O2/c1-17-10-18(2)21(14-24-8-9-26-16-19(12-24)15-25)11-20(17)13-23-6-4-22(3)5-7-23/h10-11,19,25H,4-9,12-16H2,1-3H3
• InChIKey: LBTWMYOKDZXDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-1,4-oxazepan-6-yl]methanol
• 别名: (4-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7039165
• LogD (pH = 7.4): -0.22122629
• Log P: 1.8751851
• 摩尔折射率: 109.2001 cm^3
• 极化性: 42.23365 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.79
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5