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

• ChemBase编号: 649439
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)NC1CCNCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NC1CCNCC1
• InChI: InChI=1S/C25H38N4O/c30-25(27-22-7-11-26-12-8-22)21-6-3-13-29(18-21)23-9-14-28(15-10-23)24-16-19-4-1-2-5-20(19)17-24/h1-2,4-5,21-24,26H,3,6-18H2,(H,27,30)
• InChIKey: QSWMSPFZFOJOHC-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-(piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(piperidin-4-yl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-piperidin-4-yl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.807979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.188693
• LogD (pH = 7.4): -4.032342
• Log P: 1.6192752
• 摩尔折射率: 122.8898 cm^3
• 极化性: 48.051258 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.46
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4