1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 377805
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C19H34N4O3/c1-14-15(2)20-23(16(14)3)12-19(25)22-10-17(8-18(11-22)13-24)9-21(4)6-7-26-5/h17-18,24H,6-13H2,1-5H3/t17-,18+/m1/s1
• InChIKey: QSMCPCDKDPTHEE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: {(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4769113
• LogD (pH = 7.4): -1.9872521
• Log P: -0.1843094
• 摩尔折射率: 114.9593 cm^3
• 极化性: 39.697292 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.91
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8