5-chloro-2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenol

• ChemBase编号: 358655
• 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](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C18H25ClN2O3/c19-15-3-4-16(17(23)8-15)18(24)21-10-13(7-14(11-21)12-22)9-20-5-1-2-6-20/h3-4,8,13-14,22-23H,1-2,5-7,9-12H2/t13-,14-/m1/s1
• InChIKey: KNICRCZXFDZOOB-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3849416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8630777
• LogD (pH = 7.4): 0.5780295
• Log P: 0.76887083
• 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: 1.58
• LOG S: -3.31
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4