1-({3-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 396666
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N1CCC(CC1)(OC)CC=C
• Canonical SMILES: COC1(CCN(CC1)C(=O)c1noc(c1)CN1CCC(CC1)O)CC=C
• InChI: InChI=1S/C19H29N3O4/c1-3-6-19(25-2)7-11-22(12-8-19)18(24)17-13-16(26-20-17)14-21-9-4-15(23)5-10-21/h3,13,15,23H,1,4-12,14H2,2H3
• InChIKey: QGLVBOQUFDZLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({3-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• 别名: 1-({3-[(4-allyl-4-methoxypiperidin-1-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2776158
• LogD (pH = 7.4): -0.0059848116
• Log P: 0.10595729
• 摩尔折射率: 100.4271 cm^3
• 极化性: 37.95319 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.84
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6