1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 519412
• 分子式: C20H29N3
• 平均质量: 311.46436
• 单一同位素质量: 311.23614794
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H29N3/c1-20(2)17-7-6-16(19(20)13-17)14-22-9-11-23(12-10-22)15-18-5-3-4-8-21-18/h3-6,8,17,19H,7,9-15H2,1-2H3/t17-,19-/m0/s1
• InChIKey: NBLHCCLSHYGRCQ-HKUYNNGSSA-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-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11375443
• LogD (pH = 7.4): 1.6640943
• Log P: 2.665029
• 摩尔折射率: 96.2074 cm^3
• 极化性: 37.720703 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.61
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4