[(3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 834959
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C19H26F2N2O3/c20-19(21)26-17-6-4-14(5-7-17)18(25)23-11-15(16(12-23)13-24)10-22-8-2-1-3-9-22/h4-7,15-16,19,24H,1-3,8-13H2/t15-,16-/m1/s1
• InChIKey: BCXJNRVYDBBCSI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[4-(difluoromethoxy)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3838518
• LogD (pH = 7.4): 0.03795194
• Log P: 1.9449372
• 摩尔折射率: 95.4147 cm^3
• 极化性: 36.113693 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.05
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6