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

• ChemBase编号: 438677
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC2OCCC2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](C[C@@H](C1)C(=O)NCC1CCCO1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C28H35N3O4/c32-25-10-6-19(7-11-25)16-31-17-22(27(33)29-15-26-5-2-12-35-26)13-23(18-31)28(34)30-24-9-8-20-3-1-4-21(20)14-24/h6-11,14,22-23,26,32H,1-5,12-13,15-18H2,(H,29,33)(H,30,34)/t22-,23+,26?/m0/s1
• InChIKey: OMRPFOHTJMJJPS-MXKXXCEUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.59225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.37356937
• LogD (pH = 7.4): 2.0241435
• Log P: 3.135987
• 摩尔折射率: 137.0275 cm^3
• 极化性: 52.271954 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.53
• LOG S: -4.7
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7