2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 771011
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C19H26N4O2/c1-21-6-8-22(9-7-21)11-16-12-23(13-17(16)14-24)19(25)18-5-3-2-4-15(18)10-20/h2-5,16-17,24H,6-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: CSLVHKAKMHAHTD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]benzonitrile
• 别名: 2-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1-piperazinyl)methyl]-1-pyrrolidinyl}carbonyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.837116
• LogD (pH = 7.4): -1.0825515
• Log P: 0.028699884
• 摩尔折射率: 98.5723 cm^3
• 极化性: 37.46591 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.07
• LOG S: -1.5
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4