5-phenyl-3-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 411132
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(nc(cnn1)c1ccccc1)N1CC(CN2CCCC2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cnnc(n1)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C19H25N5/c1-2-8-17(9-3-1)18-13-20-22-19(21-18)24-12-6-7-16(15-24)14-23-10-4-5-11-23/h1-3,8-9,13,16H,4-7,10-12,14-15H2
• InChIKey: HVZMRLPMSVPDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-3-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-phenyl-3-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-phenyl-3-[3-(1-pyrrolidinylmethyl)-1-piperidinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.57901245
• LogD (pH = 7.4): 0.64423734
• Log P: 2.8246322
• 摩尔折射率: 99.4357 cm^3
• 极化性: 38.26719 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.37
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4