2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 718458
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(c2nccc(C#N)c2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1nccc(c1)C#N
• InChI: InChI=1S/C18H27N5O/c1-2-21-5-7-22(8-6-21)11-16-12-23(13-17(16)14-24)18-9-15(10-19)3-4-20-18/h3-4,9,16-17,24H,2,5-8,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: LHQVDUOUDNRHQI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[(3R*,4R*)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4230921
• LogD (pH = 7.4): -0.7031207
• Log P: 0.57234436
• 摩尔折射率: 97.0343 cm^3
• 极化性: 36.713943 Å^3
• 极化表面积: 66.63 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: -0.64
• LOG S: -0.31
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5