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

• ChemBase编号: 548705
• 分子式: C30H32FN3O3
• 平均质量: 501.5917832
• 单一同位素质量: 501.24277012
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(F)ccc2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C30H32FN3O3/c31-26-6-1-3-21(13-26)16-32-29(36)24-14-25(19-34(18-24)17-20-7-11-28(35)12-8-20)30(37)33-27-10-9-22-4-2-5-23(22)15-27/h1,3,6-13,15,24-25,35H,2,4-5,14,16-19H2,(H,32,36)(H,33,37)/t24-,25+/m0/s1
• InChIKey: YQMGEIZCRVDBKQ-LOSJGSFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.592469
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.821551
• LogD (pH = 7.4): 3.4717343
• Log P: 4.5841327
• 摩尔折射率: 143.6018 cm^3
• 极化性: 54.183933 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: 5.65
• LOG S: -5.75
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7