[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 750930
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C17H28N4O/c1-19-6-8-20(9-7-19)11-16-12-21(13-17(16)14-22)10-15-2-4-18-5-3-15/h2-5,16-17,22H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: CUDHPTZJYLYCHH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol

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): -6.0859265
• LogD (pH = 7.4): -2.7949862
• Log P: -0.40166438
• 摩尔折射率: 90.3647 cm^3
• 极化性: 35.272034 Å^3
• 极化表面积: 42.84 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: -1.45
• LOG S: 0.52
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5