[(3R,5R)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 862261
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)(CC1)Cn1nccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H30N4O2/c24-14-17-10-16(11-21-7-1-2-8-21)12-22(13-17)18(25)19(4-5-19)15-23-9-3-6-20-23/h3,6,9,16-17,24H,1-2,4-5,7-8,10-15H2/t16-,17-/m1/s1
• InChIKey: GZMSSIRQPINVGL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1001885
• LogD (pH = 7.4): -1.8515506
• Log P: 0.29639813
• 摩尔折射率: 108.6471 cm^3
• 极化性: 37.776176 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.07
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6