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

• ChemBase编号: 656588
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(CC(C(=O)NCCCO)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H35N3O2/c27-14-4-10-24-23(28)20-7-3-11-26(17-20)21-8-12-25(13-9-21)22-15-18-5-1-2-6-19(18)16-22/h1-2,5-6,20-22,27H,3-4,7-17H2,(H,24,28)
• InChIKey: RYBZKDHKUAIISI-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-(3-hydroxypropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(3-hydroxypropyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(3-hydroxypropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.581854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.270507
• LogD (pH = 7.4): -1.8303121
• Log P: 1.3453748
• 摩尔折射率: 113.8911 cm^3
• 极化性: 44.17621 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.88
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6