3-[(3R,4S)-4-(morpholin-4-yl)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 721940
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: [C@H]1([C@@H](CN(CC1)Cc1cc(Cn2nccc2)ccc1)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C23H34N4O2/c28-13-2-6-22-19-25(10-7-23(22)26-11-14-29-15-12-26)17-20-4-1-5-21(16-20)18-27-9-3-8-24-27/h1,3-5,8-9,16,22-23,28H,2,6-7,10-15,17-19H2/t22-,23+/m1/s1
• InChIKey: MAIPSNJBPHIMAF-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-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): -2.5420017
• LogD (pH = 7.4): -0.26342797
• Log P: 1.8070637
• 摩尔折射率: 128.1894 cm^3
• 极化性: 45.335957 Å^3
• 极化表面积: 53.76 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: 0.8
• LOG S: -1.78
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8