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

• ChemBase编号: 542111
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: [C@H]1(C(=O)N(C)C)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)N(C)C)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H33N3O2/c1-28(2)26(31)23-15-22(17-29(18-23)14-13-19-7-4-3-5-8-19)25(30)27-24-12-11-20-9-6-10-21(20)16-24/h3-5,7-8,11-12,16,22-23H,6,9-10,13-15,17-18H2,1-2H3,(H,27,30)/t22-,23+/m1/s1
• InChIKey: MBHXOEMEQBFPLD-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.282775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48603362
• LogD (pH = 7.4): 1.6950375
• Log P: 3.8933709
• 摩尔折射率: 126.4436 cm^3
• 极化性: 47.9532 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.14
• LOG S: -5.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6