[(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 507523
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)C1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O2/c22-19-1-3-20(4-2-19)24-7-5-21(6-8-24)25-14-17(18(15-25)16-26)13-23-9-11-27-12-10-23/h1-4,17-18,21,26H,5-16H2/t17-,18-/m1/s1
• InChIKey: VHDBEBAELQAYTH-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.004397
• LogD (pH = 7.4): -1.575523
• Log P: 1.0865432
• 摩尔折射率: 107.0994 cm^3
• 极化性: 40.928734 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.95
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5