(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-[2-(morpholin-4-yl)ethyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 551463
• 分子式: C28H37FN4O5
• 平均质量: 528.6155832
• 单一同位素质量: 528.27479852
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCN2CCOCC2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C28H37FN4O5/c1-36-25-8-3-20(15-26(25)37-2)17-33-18-21(27(34)30-9-10-32-11-13-38-14-12-32)16-22(19-33)28(35)31-24-6-4-23(29)5-7-24/h3-8,15,21-22H,9-14,16-19H2,1-2H3,(H,30,34)(H,31,35)/t21-,22+/m0/s1
• InChIKey: QDVTYYDBQGLSQK-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-[2-(morpholin-4-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-[2-(morpholin-4-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-(4-fluorophenyl)-N'-[2-(4-morpholinyl)ethyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.13701
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5988646
• LogD (pH = 7.4): 0.82736707
• Log P: 2.0008514
• 摩尔折射率: 144.1471 cm^3
• 极化性: 55.124836 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.99
• LOG S: -2.07
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 8