1-{4-[4-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}pyrrolidin-2-one

• ChemBase编号: 618066
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n12c(nnc1CCCC2)CNC1CCN(c2ccc(N3C(=O)CCC3)cc2)CC1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)N1CCC(CC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C22H30N6O/c29-22-5-3-13-27(22)19-8-6-18(7-9-19)26-14-10-17(11-15-26)23-16-21-25-24-20-4-1-2-12-28(20)21/h6-9,17,23H,1-5,10-16H2
• InChIKey: JTTHLYBGIBBARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[4-({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{4-[(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-1-piperidinyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4610393
• LogD (pH = 7.4): 0.25275192
• Log P: 0.79085755
• 摩尔折射率: 115.4615 cm^3
• 极化性: 43.155087 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.03
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5