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

• ChemBase编号: 745803
• 分子式: C32H37N3O3
• 平均质量: 511.65448
• 单一同位素质量: 511.28349206
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCOc1ccccc1
• InChI: InChI=1S/C32H37N3O3/c36-31(33-17-19-38-30-12-5-2-6-13-30)27-20-28(23-35(22-27)18-16-24-8-3-1-4-9-24)32(37)34-29-15-14-25-10-7-11-26(25)21-29/h1-6,8-9,12-15,21,27-28H,7,10-11,16-20,22-23H2,(H,33,36)(H,34,37)/t27-,28+/m0/s1
• InChIKey: BMCANVOROVGGEV-WUFINQPMSA-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-phenoxyethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-phenoxyethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-phenoxyethyl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.258514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.930937
• LogD (pH = 7.4): 3.223086
• Log P: 5.3137445
• 摩尔折射率: 152.0991 cm^3
• 极化性: 58.228863 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.89
• LOG S: -6.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10