[(3R,4R)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 529861
• 分子式: C19H28ClFN2O2
• 平均质量: 370.8892232
• 单一同位素质量: 370.18233405
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C19H28ClFN2O2/c1-25-19-17(20)7-14(8-18(19)21)9-23-11-15(16(12-23)13-24)10-22-5-3-2-4-6-22/h7-8,15-16,24H,2-6,9-13H2,1H3/t15-,16-/m1/s1
• InChIKey: WKLXXGXTODUJDD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3-chloro-5-fluoro-4-methoxybenzyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7694774
• LogD (pH = 7.4): -0.11304189
• Log P: 2.40833
• 摩尔折射率: 100.0979 cm^3
• 极化性: 38.72269 Å^3
• 极化表面积: 35.94 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: 1.99
• LOG S: -2.6
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6