1-[3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol

• ChemBase编号: 627092
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(n(nc1C)CC)C)CNCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: CCn1nc(c(c1C)CNCc1cccnc1N1CCCC(C1)O)C
• InChI: InChI=1S/C19H29N5O/c1-4-24-15(3)18(14(2)22-24)12-20-11-16-7-5-9-21-19(16)23-10-6-8-17(25)13-23/h5,7,9,17,20,25H,4,6,8,10-13H2,1-3H3
• InChIKey: HNUGNKNJOGHILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[3-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• 别名: 1-[3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-pyridinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8505903
• LogD (pH = 7.4): 0.92460287
• Log P: 1.6319587
• 摩尔折射率: 113.4005 cm^3
• 极化性: 38.39771 Å^3
• 极化表面积: 66.21 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -3.74
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5