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

• ChemBase编号: 446862
• 分子式: C30H39N3O2
• 平均质量: 473.64956
• 单一同位素质量: 473.3042275
• SMILES: [C@H]1(C(=O)NC2CCCCC2)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)NC1CCCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C30H39N3O2/c34-29(31-27-12-5-2-6-13-27)25-18-26(21-33(20-25)17-16-22-8-3-1-4-9-22)30(35)32-28-15-14-23-10-7-11-24(23)19-28/h1,3-4,8-9,14-15,19,25-27H,2,5-7,10-13,16-18,20-21H2,(H,31,34)(H,32,35)/t25-,26+/m0/s1
• InChIKey: AZLLABRAMCTLLB-IZZNHLLZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.265175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.097249
• LogD (pH = 7.4): 3.4209468
• Log P: 5.468965
• 摩尔折射率: 142.5611 cm^3
• 极化性: 54.596348 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.69
• LOG S: -6.74
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7