2-[methyl(piperidin-4-yl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 487265
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN(C2CCNCC2)C)COC1
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H28N4O3/c1-12-7-15(24-20-12)8-13-10-23-11-16(13)19-17(22)9-21(2)14-3-5-18-6-4-14/h7,13-14,16,18H,3-6,8-11H2,1-2H3,(H,19,22)/t13-,16+/m1/s1
• InChIKey: HMRPLXNMNSCWJX-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: N~2~-methyl-N~1~-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 13.704903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.372753
• LogD (pH = 7.4): -3.804395
• Log P: -1.0524238
• 摩尔折射率: 91.7355 cm^3
• 极化性: 35.53582 Å^3
• 极化表面积: 79.63 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: -0.52
• LOG S: -2.52
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 6