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

• ChemBase编号: 546260
• 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]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H27ClN2O3/c20-17-8-14(4-5-18(17)24)9-19(25)22-11-15(16(12-22)13-23)10-21-6-2-1-3-7-21/h4-5,8,15-16,23-24H,1-3,6-7,9-13H2/t15-,16-/m1/s1
• InChIKey: GHLPFFUPNKPSAW-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9159875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7495946
• LogD (pH = 7.4): -0.26381338
• Log P: 0.19294241
• 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: 1.48
• LOG S: -2.56
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5