[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(trimethyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 511910
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)c(nn(c1C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H30N4O2/c1-13-17(14(2)20(3)19-13)18(24)22-10-15(16(11-22)12-23)9-21-7-5-4-6-8-21/h15-16,23H,4-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: KZJYDDDBBAIUDU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(trimethyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(trimethylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3777776
• LogD (pH = 7.4): -1.9248426
• Log P: -0.0653582
• 摩尔折射率: 107.5872 cm^3
• 极化性: 36.218098 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.9
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4