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

• ChemBase编号: 509702
• 分子式: C22H38N4O2
• 平均质量: 390.56272
• 单一同位素质量: 390.29947648
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H38N4O2/c27-11-3-6-19-16-25(8-7-21(19)26-9-12-28-13-10-26)17-20-15-23-22(24-20)14-18-4-1-2-5-18/h15,18-19,21,27H,1-14,16-17H2,(H,23,24)/t19-,21+/m1/s1
• InChIKey: ZIIFSGLZCJKWEB-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-morpholin-4-ylpiperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 13.259143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1650321
• LogD (pH = 7.4): 0.4330757
• Log P: 1.5983322
• 摩尔折射率: 112.723 cm^3
• 极化性: 44.229813 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 0.68
• LOG S: -1.62
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8