4-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 617933
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2c3c(ncc2)cccc3)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccnc2c1cccc2)CN1CCCC1
• InChI: InChI=1S/C23H30N6/c1-27-22(17-28-12-4-5-13-28)25-26-23(27)18-9-14-29(15-10-18)16-19-8-11-24-21-7-3-2-6-20(19)21/h2-3,6-8,11,18H,4-5,9-10,12-17H2,1H3
• InChIKey: ZDHYOWYIVMHTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 4-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• 别名: 4-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7385113
• LogD (pH = 7.4): 0.25871044
• Log P: 2.0301793
• 摩尔折射率: 118.2373 cm^3
• 极化性: 46.038223 Å^3
• 极化表面积: 50.08 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: 2.22
• LOG S: -2.94
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5