1-[3-({[(trimethylpyrazin-2-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol

• ChemBase编号: 552868
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1(c2c(CNCc3nc(c(nc3C)C)C)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNCc1nc(C)c(nc1C)C
• InChI: InChI=1S/C19H27N5O/c1-13-14(2)23-18(15(3)22-13)11-20-10-16-6-4-8-21-19(16)24-9-5-7-17(25)12-24/h4,6,8,17,20,25H,5,7,9-12H2,1-3H3
• InChIKey: LUTWMHDFLKNUBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(trimethylpyrazin-2-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[3-({[(trimethylpyrazin-2-yl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• 别名: 1-[3-({[(3,5,6-trimethyl-2-pyrazinyl)methyl]amino}methyl)-2-pyridinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0818301
• LogD (pH = 7.4): 0.3810031
• Log P: 0.5565968
• 摩尔折射率: 98.9458 cm^3
• 极化性: 37.96672 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -3.6
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5