[(3R,5S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 352235
• 分子式: C18H31ClN4O2
• 平均质量: 370.91734
• 单一同位素质量: 370.21355393
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@@H](CN(C1)Cc1c(CC)nn(c1Cl)C)CN1CCOCC1
• InChI: InChI=1S/C18H31ClN4O2/c1-3-17-16(18(19)21(2)20-17)12-23-10-14(8-15(11-23)13-24)9-22-4-6-25-7-5-22/h14-15,24H,3-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: SZLZDVGSDLXBAJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5S*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6313028
• LogD (pH = 7.4): -0.22097135
• Log P: 0.7737781
• 摩尔折射率: 113.0747 cm^3
• 极化性: 39.42726 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.95
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6