3-[(4-{1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 439491
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(n(c(nc1)C)C)CN1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: Cc1ncc(n1C)CN1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H31N5/c1-17-23-13-21(24(17)2)16-26-11-7-20(15-26)19-5-9-25(10-6-19)14-18-4-3-8-22-12-18/h3-4,8,12-13,19-20H,5-7,9-11,14-16H2,1-2H3
• InChIKey: YYSVUOUITRGSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(4-{1-[(2,3-dimethylimidazol-4-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-[(4-{1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.920328
• LogD (pH = 7.4): -1.3228302
• Log P: 1.315177
• 摩尔折射率: 106.9132 cm^3
• 极化性: 41.223602 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.13
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5