[(3S,5R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 677053
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(n[nH]c2c1CCC2)C(=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)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H30N4O3/c1-21(6-7-25-2)9-13-8-14(12-23)11-22(10-13)18(24)17-15-4-3-5-16(15)19-20-17/h13-14,23H,3-12H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: RLQONUUSFJCXLJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.931146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.105464
• LogD (pH = 7.4): -1.6180161
• Log P: 0.18489079
• 摩尔折射率: 98.6732 cm^3
• 极化性: 37.016518 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.01
• LOG S: -2.25
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7