[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 747108
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-14-9-15(5-6-18(14)20)19(24)22-11-16(17(12-22)13-23)10-21-7-3-2-4-8-21/h5-6,9,16-17,23H,2-4,7-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: KEPHWGYNYUOJOZ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0327728
• LogD (pH = 7.4): 0.39420936
• Log P: 2.2933164
• 摩尔折射率: 98.7886 cm^3
• 极化性: 37.742577 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.36
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4