[(3S,5R)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 637314
• 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](CN3CCCC3)C[C@@H](C2)CO)c(nn(c1)CC)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C18H30N4O2/c1-3-22-12-17(14(2)19-22)18(24)21-10-15(8-16(11-21)13-23)9-20-6-4-5-7-20/h12,15-16,23H,3-11,13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: JVDGAZGPOTUZPL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-5-(1-pyrrolidinylmethyl)-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): -3.2889812
• LogD (pH = 7.4): -1.9906235
• Log P: 0.09188843
• 摩尔折射率: 107.1861 cm^3
• 极化性: 36.295017 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.82
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5