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

• ChemBase编号: 595716
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C25H32N4O/c1-25(2)20-7-6-19(22(25)15-20)16-29-12-9-17(10-13-29)24(30)27-21-5-3-4-18(14-21)23-8-11-26-28-23/h3-6,8,11,14,17,20,22H,7,9-10,12-13,15-16H2,1-2H3,(H,26,28)(H,27,30)/t20-,22-/m0/s1
• InChIKey: FWAUTJUHUBVJOO-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-(1H-pyrazol-5-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-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.935234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27126062
• LogD (pH = 7.4): 1.676749
• Log P: 3.60846
• 摩尔折射率: 123.5841 cm^3
• 极化性: 47.877666 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 4.73
• LOG S: -5.55
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5