3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 486076
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cc(C#N)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cccc(c1)C#N
• InChI: InChI=1S/C19H28N4O/c1-21-5-7-22(8-6-21)12-18-13-23(14-19(18)15-24)11-17-4-2-3-16(9-17)10-20/h2-4,9,18-19,24H,5-8,11-15H2,1H3/t18-,19-/m1/s1
• InChIKey: LVYMVGDBHNDBAI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 3-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.962718
• LogD (pH = 7.4): -1.6502345
• Log P: 0.67210424
• 摩尔折射率: 98.2432 cm^3
• 极化性: 38.004467 Å^3
• 极化表面积: 53.74 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: -0.52
• LOG S: -0.41
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5