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

• ChemBase编号: 640051
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: [C@H]1(C(=O)NC2CC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NC1CC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H33N3O2/c31-26(28-24-11-12-24)22-15-23(18-30(17-22)14-13-19-5-2-1-3-6-19)27(32)29-25-10-9-20-7-4-8-21(20)16-25/h1-3,5-6,9-10,16,22-24H,4,7-8,11-15,17-18H2,(H,28,31)(H,29,32)/t22-,23+/m0/s1
• InChIKey: BDSJZQYWAXPJHS-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-cyclopropyl-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-cyclopropyl-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-cyclopropyl-N'-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• 摩尔折射率: 128.7581 cm^3
• 极化性: 49.064476 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.26082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7635432
• LogD (pH = 7.4): 2.087241
• Log P: 4.135259

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 5.02
• LOG S: -5.73