1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(pentan-3-yl)piperidine-3-carboxamide

• ChemBase编号: 827268
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C25H39N3O/c1-3-22(4-2)26-25(29)21-10-7-13-28(18-21)23-11-14-27(15-12-23)24-16-19-8-5-6-9-20(19)17-24/h5-6,8-9,21-24H,3-4,7,10-18H2,1-2H3,(H,26,29)
• InChIKey: DHWUSBUWEZQFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(pentan-3-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(pentan-3-yl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(1-ethylpropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.922112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7938204
• LogD (pH = 7.4): 0.6782252
• Log P: 3.7939448
• 摩尔折射率: 120.9488 cm^3
• 极化性: 47.26287 Å^3
• 极化表面积: 35.58 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: 4.4
• LOG S: -5.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6