3-[(3R,4S)-4-(morpholin-4-yl)-1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 685302
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C23H36N4O2/c1-18(2)27-22-8-4-3-7-20(22)24-23(27)17-25-10-9-21(19(16-25)6-5-13-28)26-11-14-29-15-12-26/h3-4,7-8,18-19,21,28H,5-6,9-17H2,1-2H3/t19-,21+/m1/s1
• InChIKey: UJAKKVCYKBKUSE-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(1-isopropyl-1H-benzimidazol-2-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): -1.7099004
• LogD (pH = 7.4): 0.76969284
• Log P: 2.0112143
• 摩尔折射率: 116.975 cm^3
• 极化性: 46.951694 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: 2.6
• LOG S: -3.33
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7