1,2,2,6,6-pentamethyl-N-({5-methyl-1-[2-(1,2,3,6-tetrahydropyridin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)piperidin-4-amine

• ChemBase编号: 833002
• 分子式: C22H39N5
• 平均质量: 373.57856
• 单一同位素质量: 373.32054627
• SMILES: N1(C(CC(CC1(C)C)NCc1c(n(nc1)CCN1CC=CCC1)C)(C)C)C
• Canonical SMILES: CN1C(C)(C)CC(CC1(C)C)NCc1cnn(c1C)CCN1CCC=CC1
• InChI: InChI=1S/C22H39N5/c1-18-19(17-24-27(18)13-12-26-10-8-7-9-11-26)16-23-20-14-21(2,3)25(6)22(4,5)15-20/h7-8,17,20,23H,9-16H2,1-6H3
• InChIKey: FDDQGGNQDXZUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,2,6,6-pentamethyl-N-({5-methyl-1-[2-(1,2,3,6-tetrahydropyridin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)piperidin-4-amine
• IUPAC传统名: N-({1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-methylpyrazol-4-yl}methyl)-1,2,2,6,6-pentamethylpiperidin-4-amine
• 别名: N-({1-[2-(3,6-dihydropyridin-1(2H)-yl)ethyl]-5-methyl-1H-pyrazol-4-yl}methyl)-1,2,2,6,6-pentamethylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.9463296
• LogD (pH = 7.4): -2.0005786
• Log P: 2.243122
• 摩尔折射率: 128.0479 cm^3
• 极化性: 44.87365 Å^3
• 极化表面积: 36.33 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: 1
• Log P: 2.96
• LOG S: -3.45
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6