3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 517105
• 分子式: C31H43ClN4O3
• 平均质量: 555.15112
• 单一同位素质量: 554.30236894
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccc(Cl)cc2)CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C31H43ClN4O3/c1-2-39-30-6-4-3-5-29(30)34-15-17-36(18-16-34)31(37)12-9-26-24-33(23-25-7-10-27(32)11-8-25)14-13-28(26)35-19-21-38-22-20-35/h3-8,10-11,26,28H,2,9,12-24H2,1H3/t26-,28+/m0/s1
• InChIKey: HETJNUGJSLYUFU-XTEPFMGCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-1-one
• 别名: 4-((3S*,4R*)-1-(4-chlorobenzyl)-3-{3-[4-(2-ethoxyphenyl)-1-piperazinyl]-3-oxopropyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.49912366
• LogD (pH = 7.4): 2.8302839
• Log P: 3.9529982
• 摩尔折射率: 158.5909 cm^3
• 极化性: 61.356247 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.54
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 7