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

• ChemBase编号: 556008
• 分子式: C28H28FN3O5
• 平均质量: 505.5374232
• 单一同位素质量: 505.20129923
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc3c(OCO3)cc2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28FN3O5/c29-22-4-6-23(7-5-22)31-28(35)21-12-20(15-32(16-21)14-18-1-8-24(33)9-2-18)27(34)30-13-19-3-10-25-26(11-19)37-17-36-25/h1-11,20-21,33H,12-17H2,(H,30,34)(H,31,35)/t20-,21+/m0/s1
• InChIKey: BPSMUYDXDVTZAV-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)-1-(4-hydroxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.585167
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.45797196
• LogD (pH = 7.4): 2.121054
• Log P: 3.214291
• 摩尔折射率: 136.4875 cm^3
• 极化性: 52.044353 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.46
• LOG S: -4.17
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7