1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 624454
• 分子式: C23H28FN5O
• 平均质量: 409.4997232
• 单一同位素质量: 409.22778876
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCn3nc(cc3)C)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)CCn1ccc(n1)C)C1CCC1
• InChI: InChI=1S/C23H28FN5O/c1-16-7-13-28(26-16)14-10-22(30)27-11-8-19(9-12-27)29-21-6-5-18(24)15-20(21)25-23(29)17-3-2-4-17/h5-7,13,15,17,19H,2-4,8-12,14H2,1H3
• InChIKey: JVBJYAVDPJCHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 2-cyclobutyl-5-fluoro-1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2167659
• LogD (pH = 7.4): 2.6860154
• Log P: 2.69783
• 摩尔折射率: 123.938 cm^3
• 极化性: 44.228092 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -6.26
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5