N1,N1-dimethyl-N4-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-1,4-dicarboxamide

• ChemBase编号: 634737
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H28N4O4/c1-12-8-15(26-20-12)9-14-10-25-11-16(14)19-17(23)13-4-6-22(7-5-13)18(24)21(2)3/h8,13-14,16H,4-7,9-11H2,1-3H3,(H,19,23)/t14-,16+/m1/s1
• InChIKey: MDAYZLWSRCNMFJ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~4~-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.032024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7603596
• LogD (pH = 7.4): -0.7603538
• Log P: -0.76035374
• 摩尔折射率: 96.6177 cm^3
• 极化性: 36.731297 Å^3
• 极化表面积: 87.91 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: 1
• Log P: -0.38
• LOG S: -2.84
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4