(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-methylpropyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 346495
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC(C)C)CN(C1)CCc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C28H37N3O2/c1-20(2)17-29-27(32)24-15-25(19-31(18-24)14-13-21-7-4-3-5-8-21)28(33)30-26-12-11-22-9-6-10-23(22)16-26/h3-5,7-8,11-12,16,20,24-25H,6,9-10,13-15,17-19H2,1-2H3,(H,29,32)(H,30,33)/t24-,25+/m0/s1
• InChIKey: RERYGOXNBNVVSD-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-(2-methylpropyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-methylpropyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-isobutyl-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.269444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5311904
• LogD (pH = 7.4): 2.8233392
• Log P: 4.913998
• 摩尔折射率: 135.2911 cm^3
• 极化性: 51.641388 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.12
• LOG S: -6.07
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7