3-[(3R,4S)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 602633
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(cn(nc1)CC)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H32N4O2/c1-2-22-14-16(12-19-22)13-20-6-5-18(17(15-20)4-3-9-23)21-7-10-24-11-8-21/h12,14,17-18,23H,2-11,13,15H2,1H3/t17-,18+/m1/s1
• InChIKey: FDDSBDFIMHSWQC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5422888
• LogD (pH = 7.4): -1.0544422
• Log P: 0.43939856
• 摩尔折射率: 108.3254 cm^3
• 极化性: 37.58322 Å^3
• 极化表面积: 53.76 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: 1
• Log P: -0.28
• LOG S: -0.41
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7