(3R,5S)-N-cyclopentyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide

• ChemBase编号: 615340
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C(=O)([C@@H]1C[C@H](COc2cc3c(cc2)CCC3)CNC1)NC1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2)NC1CCCC1
• InChI: InChI=1S/C21H30N2O2/c24-21(23-19-6-1-2-7-19)18-10-15(12-22-13-18)14-25-20-9-8-16-4-3-5-17(16)11-20/h8-9,11,15,18-19,22H,1-7,10,12-14H2,(H,23,24)/t15-,18+/m0/s1
• InChIKey: ZMZONRBRCFNFRE-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-cyclopentyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-cyclopentyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-cyclopentyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.583915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.03438682
• LogD (pH = 7.4): 1.1501323
• Log P: 3.119263
• 摩尔折射率: 99.496 cm^3
• 极化性: 39.02183 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.52
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5