1-[3-(azocan-1-yl)propanoyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide

• ChemBase编号: 781474
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(C(=O)CCN2CCCCCCC2)CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)C(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C19H35N3O3/c23-15-7-10-20-19(25)17-8-6-13-22(16-17)18(24)9-14-21-11-4-2-1-3-5-12-21/h17,23H,1-16H2,(H,20,25)
• InChIKey: XPDHKGZNFOJSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(azocan-1-yl)propanoyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(azocan-1-yl)propanoyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide
• 别名: 1-(3-azocan-1-ylpropanoyl)-N-(3-hydroxypropyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.492418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.160561
• LogD (pH = 7.4): -2.2624767
• Log P: 0.30068776
• 摩尔折射率: 99.8362 cm^3
• 极化性: 38.838078 Å^3
• 极化表面积: 72.88 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: 2.11
• LOG S: -3.58
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7