[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 372734
• 分子式: C23H30FN5O
• 平均质量: 411.5156032
• 单一同位素质量: 411.24343883
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1[nH]c2c(n1)ccc(c2)F)Cc1ccncc1
• InChI: InChI=1S/C23H30FN5O/c1-30-13-12-28-10-6-19(7-11-28)16-29(15-18-4-8-25-9-5-18)17-23-26-21-3-2-20(24)14-22(21)27-23/h2-5,8-9,14,19H,6-7,10-13,15-17H2,1H3,(H,26,27)
• InChIKey: AZXURVAYYOGCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.084664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6842253
• LogD (pH = 7.4): 0.40011495
• Log P: 2.2805827
• 摩尔折射率: 116.8229 cm^3
• 极化性: 46.26011 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.21
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8