1-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 750318
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(nccc1)c1c(CN(C2CCN(CC2)C)Cc2ccncc2)cccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccccc1n1cccn1)Cc1ccncc1
• InChI: InChI=1S/C22H27N5/c1-25-15-9-21(10-16-25)26(17-19-7-12-23-13-8-19)18-20-5-2-3-6-22(20)27-14-4-11-24-27/h2-8,11-14,21H,9-10,15-18H2,1H3
• InChIKey: JLMNOYRLUKBNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2912278
• LogD (pH = 7.4): 0.29624337
• Log P: 2.5340679
• 摩尔折射率: 110.8692 cm^3
• 极化性: 43.208355 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.96
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6