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

• ChemBase编号: 669100
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C24H37N3O2/c1-24(2,17-28)25-23(29)20-8-5-11-27(16-20)21-9-12-26(13-10-21)22-14-18-6-3-4-7-19(18)15-22/h3-4,6-7,20-22,28H,5,8-17H2,1-2H3,(H,25,29)
• InChIKey: BTPQMCHWXMPZNJ-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-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(2-hydroxy-1,1-dimethylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.391448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.577181
• LogD (pH = 7.4): -1.0796258
• Log P: 1.9825667
• 摩尔折射率: 118.0827 cm^3
• 极化性: 46.01957 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.58
• LOG S: -4.32
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5