[(3R,5R)-5-[(dimethylamino)methyl]-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 844958
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(C(=O)N2C[C@H](C[C@H](C2)CO)CN(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1C[C@H](CO)C[C@@H](C1)CN(C)C)C
• InChI: InChI=1S/C17H30N4O2/c1-5-6-21-11-16(13(2)18-21)17(23)20-9-14(8-19(3)4)7-15(10-20)12-22/h11,14-15,22H,5-10,12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: INEMQLIEKMXOMF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1756313
• LogD (pH = 7.4): -1.8872727
• Log P: 0.20861335
• 摩尔折射率: 104.1691 cm^3
• 极化性: 35.180157 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: -0.32
• LOG S: -2.59
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6