4-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}-2-methylphenol

• ChemBase编号: 744766
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1ccc(c(c1)C)O)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-3-23(14-17-8-10-22-11-9-17)19-5-4-12-24(15-19)21(26)18-6-7-20(25)16(2)13-18/h6-11,13,19,25H,3-5,12,14-15H2,1-2H3
• InChIKey: HWLQENKJOIBTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}-2-methylphenol
• IUPAC传统名: 4-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}-2-methylphenol
• 别名: 4-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.99865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05267927
• LogD (pH = 7.4): 1.6831812
• Log P: 2.323576
• 摩尔折射率: 104.3865 cm^3
• 极化性: 39.751175 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.39
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5