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

• ChemBase编号: 510607
• 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(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1Cc1cc(CN2CCN(CC2)C)c(cc1C)C
• InChI: InChI=1S/C22H37N3O/c1-18-13-19(2)21(16-25-8-6-4-5-7-22(25)17-26)14-20(18)15-24-11-9-23(3)10-12-24/h13-14,22,26H,4-12,15-17H2,1-3H3
• InChIKey: ZBUNHYOOLRLUBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7635305
• LogD (pH = 7.4): 0.20483565
• Log P: 3.3946016
• 摩尔折射率: 111.9814 cm^3
• 极化性: 43.409264 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.16
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5