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

• ChemBase编号: 396821
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(nc2c(n1CC)cccc2)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nc2c(n1CC)cccc2)Cc1ccncc1
• InChI: InChI=1S/C25H35N5O/c1-3-30-24-7-5-4-6-23(24)27-25(30)20-29(18-21-8-12-26-13-9-21)19-22-10-14-28(15-11-22)16-17-31-2/h4-9,12-13,22H,3,10-11,14-20H2,1-2H3
• InChIKey: UGNGSIFVAVIGHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2936413
• LogD (pH = 7.4): 0.81555617
• Log P: 2.8017833
• 摩尔折射率: 126.2518 cm^3
• 极化性: 50.259632 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.73
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8