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

• ChemBase编号: 726032
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(nnn(c1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)N1CCCCC1
• InChI: InChI=1S/C23H35N5O/c1-23(2)18-7-6-17(20(23)14-18)15-26-12-8-19(9-13-26)28-16-21(24-25-28)22(29)27-10-4-3-5-11-27/h6,16,18-20H,3-5,7-15H2,1-2H3/t18-,20-/m0/s1
• InChIKey: CLLNUGBEFCTZTK-ICSRJNTNSA-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}-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67754304
• LogD (pH = 7.4): 0.7976926
• Log P: 2.6207125
• 摩尔折射率: 127.647 cm^3
• 极化性: 44.22412 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.81
• LOG S: -4.24
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4