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

• ChemBase编号: 435060
• 分子式: C27H34FN3O5
• 平均质量: 499.5743632
• 单一同位素质量: 499.24824942
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2OCCC2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)NCC1CCCO1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C27H34FN3O5/c1-34-24-10-5-18(12-25(24)35-2)15-31-16-19(26(32)29-14-23-4-3-11-36-23)13-20(17-31)27(33)30-22-8-6-21(28)7-9-22/h5-10,12,19-20,23H,3-4,11,13-17H2,1-2H3,(H,29,32)(H,30,33)/t19-,20+,23?/m0/s1
• InChIKey: XHBKDBVFELNWIF-RCCQNZRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27887493
• LogD (pH = 7.4): 1.4673303
• Log P: 2.6192966
• 摩尔折射率: 135.3082 cm^3
• 极化性: 51.760532 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.24
• LOG S: -3.59
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7