2-{3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 530755
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H26N4O3/c19-16(23)13-21-8-2-3-14(12-21)17(24)22-9-5-18(25,6-10-22)15-4-1-7-20-11-15/h1,4,7,11,14,25H,2-3,5-6,8-10,12-13H2,(H2,19,23)
• InChIKey: IXSJYJQHCGFCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.783791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5814915
• LogD (pH = 7.4): -1.8842393
• Log P: -1.5207332
• 摩尔折射率: 93.808 cm^3
• 极化性: 36.493896 Å^3
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.18
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 4