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

• ChemBase编号: 816376
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C19H29N3/c1-19(2)17-4-3-16(18(19)11-17)13-21-8-5-15(6-9-21)12-22-10-7-20-14-22/h3,7,10,14-15,17-18H,4-6,8-9,11-13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: PQLKCFUVNPCOFO-ROUUACIJSA-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-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(imidazol-1-ylmethyl)piperidine
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.2719787
• LogD (pH = 7.4): 0.36108834
• Log P: 2.6053262
• 摩尔折射率: 92.4143 cm^3
• 极化性: 35.64661 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 4.02
• LOG S: -3.81
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2