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

• ChemBase编号: 543705
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: N1(Cc2c(OCCCN3CCN(CC3)C)cccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CN1CCN(CC1)CCCOc1ccccc1CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C20H34N4O2/c1-22-10-12-23(13-11-22)8-4-14-26-20-6-3-2-5-17(20)15-24-9-7-18(21)19(25)16-24/h2-3,5-6,18-19,25H,4,7-16,21H2,1H3/t18-,19-/m1/s1
• InChIKey: BOSACGMZTVWTII-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.0685525
• LogD (pH = 7.4): -3.3717828
• Log P: 0.20357828
• 摩尔折射率: 106.4774 cm^3
• 极化性: 42.058796 Å^3
• 极化表面积: 65.2 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: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -0.73
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7