2-(3-chloro-4-hydroxyphenyl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 567370
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H27ClN2O3/c20-17-8-14(3-4-18(17)24)9-19(25)22-11-15(7-16(12-22)13-23)10-21-5-1-2-6-21/h3-4,8,15-16,23-24H,1-2,5-7,9-13H2/t15-,16-/m1/s1
• InChIKey: BACVRKMIMYDXDO-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.92322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7960386
• LogD (pH = 7.4): -0.35991564
• Log P: 0.15243684
• 摩尔折射率: 99.7797 cm^3
• 极化性: 38.669533 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.31
• LOG S: -3.17
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5