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

• ChemBase编号: 584138
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(CC(C(=O)NCCCCO)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: OCCCCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H37N3O2/c28-15-4-3-11-25-24(29)21-8-5-12-27(18-21)22-9-13-26(14-10-22)23-16-19-6-1-2-7-20(19)17-23/h1-2,6-7,21-23,28H,3-5,8-18H2,(H,25,29)
• InChIKey: VLFZDBBKULFZQJ-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-(4-hydroxybutyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(4-hydroxybutyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(4-hydroxybutyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.623617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7531443
• LogD (pH = 7.4): -1.3129494
• Log P: 1.8627374
• 摩尔折射率: 118.5357 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.97
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7