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

• ChemBase编号: 793814
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1(CC(C(=O)NCC(C)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CC(CNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H37N3O/c1-18(2)16-25-24(28)21-8-5-11-27(17-21)22-9-12-26(13-10-22)23-14-19-6-3-4-7-20(19)15-23/h3-4,6-7,18,21-23H,5,8-17H2,1-2H3,(H,25,28)
• InChIKey: SMCGLIQUNNXJEX-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-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-isobutyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.99958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3960614
• LogD (pH = 7.4): 0.044133376
• Log P: 3.2198203
• 摩尔折射率: 116.4776 cm^3
• 极化性: 45.417667 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.12
• LOG S: -3.83
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4