2-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 615317
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H25N3O/c1-23-19-5-3-2-4-18(19)22-20(23)15-8-10-24(11-9-15)21(25)17-13-14-6-7-16(17)12-14/h2-7,14-17H,8-13H2,1H3/t14-,16+,17-/m1/s1
• InChIKey: PCLBOBSXSWCBTH-HYVNUMGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5770352
• LogD (pH = 7.4): 2.7346177
• Log P: 2.7370892
• 摩尔折射率: 99.3162 cm^3
• 极化性: 39.147343 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.71
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2