N-methyl-N-[(3-methylpyridin-2-yl)methyl]-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase编号: 773974
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(nccc1)c1cc(N2CCC(N(Cc3ncccc3C)C)CC2)ccc1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)n1cccn1)Cc1ncccc1C
• InChI: InChI=1S/C22H27N5/c1-18-6-4-11-23-22(18)17-25(2)19-9-14-26(15-10-19)20-7-3-8-21(16-20)27-13-5-12-24-27/h3-8,11-13,16,19H,9-10,14-15,17H2,1-2H3
• InChIKey: AGIZZWXIRDVZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-1-[3-(pyrazol-1-yl)phenyl]piperidin-4-amine
• 别名: N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-1-[3-(1H-pyrazol-1-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6581
• LogD (pH = 7.4): 2.4384744
• Log P: 3.2956083
• 摩尔折射率: 111.2741 cm^3
• 极化性: 42.731632 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: 3.41
• LOG S: -2.44
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5