1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 332818
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F)CCc1ccccn1
• InChI: InChI=1S/C21H26FN5/c1-26(12-9-17-5-2-3-10-23-17)18-6-4-11-27(14-18)15-21-24-19-8-7-16(22)13-20(19)25-21/h2-3,5,7-8,10,13,18H,4,6,9,11-12,14-15H2,1H3,(H,24,25)
• InChIKey: FWWKIVOGLHUYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 11.085693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.720924
• LogD (pH = 7.4): 0.9447585
• Log P: 2.634803
• 摩尔折射率: 104.9178 cm^3
• 极化性: 41.8182 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.1
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6