[1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-3-ethylpiperidin-3-yl]methanol

• ChemBase编号: 663472
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: c1(cc(c(cc1C)C)CN1CCN(CC1)C)CN1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1cc(CN2CCN(CC2)C)c(cc1C)C
• InChI: InChI=1S/C23H39N3O/c1-5-23(18-27)7-6-8-26(17-23)16-22-14-21(19(2)13-20(22)3)15-25-11-9-24(4)10-12-25/h13-14,27H,5-12,15-18H2,1-4H3
• InChIKey: YJFPWLVFKLLVCS-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)-3-ethylpiperidin-3-yl]methanol
• IUPAC传统名: [1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-3-ethylpiperidin-3-yl]methanol
• 别名: (1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-3-ethylpiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.071734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5667374
• LogD (pH = 7.4): 0.65139353
• Log P: 3.487139
• 摩尔折射率: 116.6633 cm^3
• 极化性: 45.25515 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 2.24
• LOG S: -2.83
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6