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

• ChemBase编号: 757477
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCNC(=O)C)CN(C1)CCc1ccccc1
• Canonical SMILES: CC(=O)NCCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C28H36N4O3/c1-20(33)29-13-14-30-27(34)24-16-25(19-32(18-24)15-12-21-6-3-2-4-7-21)28(35)31-26-11-10-22-8-5-9-23(22)17-26/h2-4,6-7,10-11,17,24-25H,5,8-9,12-16,18-19H2,1H3,(H,29,33)(H,30,34)(H,31,35)/t24-,25+/m0/s1
• InChIKey: ZEWZISOVLDMDFA-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-acetamidoethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-acetamidoethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-[2-(acetylamino)ethyl]-N'-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.2459345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6912499
• LogD (pH = 7.4): 0.60089916
• Log P: 2.6915576
• 摩尔折射率: 138.9405 cm^3
• 极化性: 52.837402 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.3
• LOG S: -4.78
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 9