5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 334705
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cnc(cn1)O)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-22(11-9-15-6-3-2-4-7-15)16-8-5-10-23(14-16)19(25)17-12-21-18(24)13-20-17/h2-4,6-7,12-13,16H,5,8-11,14H2,1H3,(H,21,24)
• InChIKey: PSNZVLMWKDUXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyrazin-2-ol
• 别名: 5-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.771127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1745838
• LogD (pH = 7.4): 0.4315193
• Log P: 1.6491414
• 摩尔折射率: 97.1363 cm^3
• 极化性: 37.034912 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 0.81
• LOG S: -2.37
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5