3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 661542
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1(nc(cc1C)C)CCC(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C19H32N4O2/c1-15-9-16(2)23(20-15)8-5-19(25)22-12-17(10-18(13-22)14-24)11-21-6-3-4-7-21/h9,17-18,24H,3-8,10-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: RXCXLTZERURTAR-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: [(3R*,5R*)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4074287
• LogD (pH = 7.4): -2.1559305
• Log P: -0.007945066
• 摩尔折射率: 111.115 cm^3
• 极化性: 38.34338 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: 0.96
• LOG S: -2.56
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6