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

• ChemBase编号: 753342
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)CO
• InChI: InChI=1S/C23H35N3O3/c27-15-20(16-28)24-23(29)19-6-3-9-26(14-19)21-7-10-25(11-8-21)22-12-17-4-1-2-5-18(17)13-22/h1-2,4-5,19-22,27-28H,3,6-16H2,(H,24,29)
• InChIKey: YFBNUMHBZKPSAS-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-(1,3-dihydroxypropan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(1,3-dihydroxypropan-2-yl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.572394
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.9326835
• LogD (pH = 7.4): -2.4606264
• Log P: 0.6550801
• 摩尔折射率: 114.9882 cm^3
• 极化性: 44.792843 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.75
• LOG S: -3.62
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6