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

• ChemBase编号: 318106
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCO)CN(C1)CCc1ccccc1
• Canonical SMILES: OCCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H33N3O3/c30-14-12-27-25(31)22-15-23(18-29(17-22)13-11-19-5-2-1-3-6-19)26(32)28-24-10-9-20-7-4-8-21(20)16-24/h1-3,5-6,9-10,16,22-23,30H,4,7-8,11-15,17-18H2,(H,27,31)(H,28,32)/t22-,23+/m0/s1
• InChIKey: MYTZVVUFTDMFQA-XZOQPEGZSA-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-hydroxyethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-hydroxyethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-hydroxyethyl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.240069
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4032146
• LogD (pH = 7.4): 0.8889345
• Log P: 2.9795928
• 摩尔折射率: 127.8392 cm^3
• 极化性: 48.564907 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 4.34
• LOG S: -4.58
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8