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

• ChemBase编号: 557287
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCC1CCCO1
• InChI: InChI=1S/C25H37N3O2/c29-25(26-18-24-6-3-15-30-24)19-7-11-27(12-8-19)22-9-13-28(14-10-22)23-16-20-4-1-2-5-21(20)17-23/h1-2,4-5,19,22-24H,3,6-18H2,(H,26,29)
• InChIKey: FCQRCMUVXAWSBN-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-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8134985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2637918
• LogD (pH = 7.4): -0.7285986
• Log P: 2.2381985
• 摩尔折射率: 121.1421 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.57
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5