5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 841289
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC1(CC1)CN1CCCCC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NC1(CC1)CN1CCCCC1
• InChI: InChI=1S/C19H30N4O3/c24-15-4-10-22(11-5-15)13-16-12-17(21-26-16)18(25)20-19(6-7-19)14-23-8-2-1-3-9-23/h12,15,24H,1-11,13-14H2,(H,20,25)
• InChIKey: LSTVSGMWJVDHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.447721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8945968
• LogD (pH = 7.4): -0.8684692
• Log P: 0.23575929
• 摩尔折射率: 100.5095 cm^3
• 极化性: 38.29017 Å^3
• 极化表面积: 81.84 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: 2
• Log P: -1.17
• LOG S: -2.15
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6