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

• ChemBase编号: 604697
• 分子式: C31H30FN3O3
• 平均质量: 511.5866032
• 单一同位素质量: 511.22712006
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2c3c(ccc2)cccc3)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C31H30FN3O3/c32-26-10-12-27(13-11-26)34-31(38)25-16-24(19-35(20-25)18-21-8-14-28(36)15-9-21)30(37)33-17-23-6-3-5-22-4-1-2-7-29(22)23/h1-15,24-25,36H,16-20H2,(H,33,37)(H,34,38)/t24-,25+/m0/s1
• InChIKey: BYPVCIDDVLVCNR-LOSJGSFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.582817
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8314029
• LogD (pH = 7.4): 3.4986584
• Log P: 4.5853014
• 摩尔折射率: 147.1708 cm^3
• 极化性: 57.047813 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 6.07
• LOG S: -5.55
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7