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

• ChemBase编号: 834625
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: n1(CC(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)nccc1C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)Cn1nccc1C)C
• InChI: InChI=1S/C17H30N4O3/c1-14-4-5-18-21(14)12-17(23)20-10-15(8-16(11-20)13-22)9-19(2)6-7-24-3/h4-5,15-16,22H,6-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: NTSUKGOZUJRPKY-CVEARBPZSA-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-(5-methyl-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-(5-methylpyrazol-1-yl)ethanone
• 别名: {(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(5-methyl-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): -4.1197777
• LogD (pH = 7.4): -2.6320195
• Log P: -0.82910097
• 摩尔折射率: 105.3266 cm^3
• 极化性: 36.178566 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: -1.19
• LOG S: -3.08
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8