(3R,4R)-4-cyclopropyl-3-methyl-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-4-ol

• ChemBase编号: 535576
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(OCCN3CCN(CC3)C)cccc2)CC1)C)O
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C23H37N3O2/c1-19-17-26(10-9-23(19,27)21-7-8-21)18-20-5-3-4-6-22(20)28-16-15-25-13-11-24(2)12-14-25/h3-6,19,21,27H,7-18H2,1-2H3/t19-,23+/m1/s1
• InChIKey: XSKWJUDIQALZLW-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-3-methyl-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-3-methyl-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4814548
• LogD (pH = 7.4): 0.023733664
• Log P: 2.1244645
• 摩尔折射率: 115.1054 cm^3
• 极化性: 45.333187 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.13
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7