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

• ChemBase编号: 370301
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(CC(C(=O)NCCOC(C)C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CC(OCCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H39N3O2/c1-19(2)30-15-11-26-25(29)22-8-5-12-28(18-22)23-9-13-27(14-10-23)24-16-20-6-3-4-7-21(20)17-24/h3-4,6-7,19,22-24H,5,8-18H2,1-2H3,(H,26,29)
• InChIKey: AVQOZGREYHGUHQ-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-(propan-2-yloxy)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-isopropoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(2-isopropoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.829841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9139569
• LogD (pH = 7.4): -0.473762
• Log P: 2.7019246
• 摩尔折射率: 122.9443 cm^3
• 极化性: 47.936855 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.2
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7