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

• ChemBase编号: 549447
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCOC)CN(C1)CCc1ccccc1
• Canonical SMILES: COCCCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C28H37N3O3/c1-34-16-6-14-29-27(32)24-17-25(20-31(19-24)15-13-21-7-3-2-4-8-21)28(33)30-26-12-11-22-9-5-10-23(22)18-26/h2-4,7-8,11-12,18,24-25H,5-6,9-10,13-17,19-20H2,1H3,(H,29,32)(H,30,33)/t24-,25+/m0/s1
• InChIKey: YJFYVWYRBZMVMW-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-methoxypropyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(3-methoxypropyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(3-methoxypropyl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -5.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 2
• Log P: 5.22

JChem

• 摩尔折射率: 137.4558 cm^3
• 极化性: 52.322853 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.266873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29987147
• LogD (pH = 7.4): 1.5920203
• Log P: 3.682679