1-{[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 854044
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H32N4O3/c25-17-6-10-22(11-7-17)15-18-14-19(21-27-18)20(26)24-9-3-8-23(12-13-24)16-4-1-2-5-16/h14,16-17,25H,1-13,15H2
• InChIKey: SMRQCRIQAXVAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-({3-[(4-cyclopentyl-1,4-diazepan-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): -3.8060913
• LogD (pH = 7.4): -0.8037543
• Log P: 0.46287262
• 摩尔折射率: 105.473 cm^3
• 极化性: 40.12577 Å^3
• 极化表面积: 73.05 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: 6
• 质子供体: 1
• Log P: -1.23
• LOG S: -2.21
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4