1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 772746
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(N(Cc3cnccc3)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)n1nc(cc1C)C)Cc1cccnc1
• InChI: InChI=1S/C23H29N5/c1-18-15-19(2)28(25-18)23-8-6-22(7-9-23)27-13-10-21(11-14-27)26(3)17-20-5-4-12-24-16-20/h4-9,12,15-16,21H,10-11,13-14,17H2,1-3H3
• InChIKey: PLQZULQVNVKLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22606657
• LogD (pH = 7.4): 1.493765
• Log P: 3.0316465
• 摩尔折射率: 116.4963 cm^3
• 极化性: 44.486614 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.62
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5