3-(1H-1,3-benzodiazol-2-yl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 342801
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2nc3c([nH]2)cccc3)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N5O/c28-21(8-7-20-24-18-3-1-2-4-19(18)25-20)26-12-9-17(10-13-26)22-23-11-14-27(22)15-16-5-6-16/h1-4,11,14,16-17H,5-10,12-13,15H2,(H,24,25)
• InChIKey: NHZKCBDVNOUQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-(3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-1H-benzimidazole

理论计算性质

JChem

• LogD (pH = 7.4): 2.0918722
• Log P: 2.1263912
• 摩尔折射率: 107.9485 cm^3
• 极化性: 42.824265 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.824258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2123444

Provided by Chembridge

• Log P: 2.36
• LOG S: -3.97
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1