5-chloro-2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 434039
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C18H25ClN2O3/c19-15-4-5-16(17(23)8-15)18(24)21-10-13(14(11-21)12-22)9-20-6-2-1-3-7-20/h4-5,8,13-14,22-23H,1-3,6-7,9-12H2/t13-,14-/m1/s1
• InChIKey: YVZBREJDWYGKHQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 5-chloro-2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenol
• 别名: 5-chloro-2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.3805957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83329374
• LogD (pH = 7.4): 0.61697304
• Log P: 0.80182594
• 摩尔折射率: 95.7283 cm^3
• 极化性: 36.61326 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.69
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4