[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 615712
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1[nH]c(nc1C)CC)Cc1ccncc1
• InChI: InChI=1S/C22H35N5O/c1-4-22-24-18(2)21(25-22)17-27(15-19-5-9-23-10-6-19)16-20-7-11-26(12-8-20)13-14-28-3/h5-6,9-10,20H,4,7-8,11-17H2,1-3H3,(H,24,25)
• InChIKey: CQDRUEJDXZEDSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3412356
• LogD (pH = 7.4): -0.75094426
• Log P: 1.6183765
• 摩尔折射率: 114.8604 cm^3
• 极化性: 44.482613 Å^3
• 极化表面积: 57.28 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.14
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8