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

• ChemBase编号: 738546
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)NC1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NC1CCOCC1
• InChI: InChI=1S/C25H37N3O2/c29-25(26-22-9-14-30-15-10-22)21-6-3-11-28(18-21)23-7-12-27(13-8-23)24-16-19-4-1-2-5-20(19)17-24/h1-2,4-5,21-24H,3,6-18H2,(H,26,29)
• InChIKey: XSVIMFFTUFXJNI-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-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(oxan-4-yl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(tetrahydro-2H-pyran-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.693707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.651062
• LogD (pH = 7.4): -1.1790165
• Log P: 1.9367031
• 摩尔折射率: 121.2089 cm^3
• 极化性: 47.204666 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.62
• LOG S: -4.44
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4