2-methyl-3-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 371078
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)C2N(Cc3c(C2)cccc3)C)CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C22H25N5O/c1-25-15-18-7-3-2-6-17(18)14-19(25)22(28)26-12-9-16(10-13-26)21-24-23-20-8-4-5-11-27(20)21/h2-8,11,16,19H,9-10,12-15H2,1H3
• InChIKey: LKGXVLPDOPRVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-yl-1-piperidinyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2567367
• LogD (pH = 7.4): 1.2667879
• Log P: 1.503499
• 摩尔折射率: 111.6873 cm^3
• 极化性: 41.687134 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.16
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2