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

• ChemBase编号: 844775
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nc2c([nH]1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C23H31N5O/c1-29-15-14-27-12-8-20(9-13-27)17-28(16-19-6-10-24-11-7-19)18-23-25-21-4-2-3-5-22(21)26-23/h2-7,10-11,20H,8-9,12-18H2,1H3,(H,25,26)
• InChIKey: PXNNMVMLTXLKCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.482003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.825726
• LogD (pH = 7.4): 0.25843725
• Log P: 2.2212992
• 摩尔折射率: 116.6065 cm^3
• 极化性: 46.650967 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: 2.39
• LOG S: -1.85
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8