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

• ChemBase编号: 609778
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)COc2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C19H27ClN2O3/c20-17-6-2-3-7-18(17)25-14-19(24)22-11-15(16(12-22)13-23)10-21-8-4-1-5-9-21/h2-3,6-7,15-16,23H,1,4-5,8-14H2/t15-,16-/m1/s1
• InChIKey: LWIBDTWPNYVDHD-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.45

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.388311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8901888
• LogD (pH = 7.4): -0.47628805
• Log P: 1.4426241
• 摩尔折射率: 99.039 cm^3
• 极化性: 38.743427 Å^3
• 极化表面积: 53.01 Å^2