1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 701141
• 分子式: C25H31N3OS
• 平均质量: 421.59814
• 单一同位素质量: 421.21878363
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C25H31N3OS/c1-25(2)20-7-6-19(22(25)13-20)14-28-10-8-17(9-11-28)24(29)27-21-5-3-4-18(12-21)23-15-30-16-26-23/h3-6,12,15-17,20,22H,7-11,13-14H2,1-2H3,(H,27,29)/t20-,22-/m0/s1
• InChIKey: XBESVSSIHASPPQ-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0924397
• LogD (pH = 7.4): 2.499143
• Log P: 4.428918
• 摩尔折射率: 124.8556 cm^3
• 极化性: 48.831078 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.0
• LOG S: -5.86
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5