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

• ChemBase编号: 836663
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-2-26-20-8-6-17(7-9-20)12-21(25)23-14-18(19(15-23)16-24)13-22-10-4-3-5-11-22/h6-9,18-19,24H,2-5,10-16H2,1H3/t18-,19-/m1/s1
• InChIKey: PGATXGDBFVLYET-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(4-ethoxyphenyl)acetyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• 摩尔折射率: 104.2058 cm^3
• 极化性: 40.521095 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9776608
• LogD (pH = 7.4): -0.56376016
• Log P: 1.3551524

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.63