N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)pyridine-2-carboxamide

• ChemBase编号: 430562
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(Cc2cc(O)ccc2)CC(CCNC(=O)c2ncccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CCNC(=O)c1ccccn1
• InChI: InChI=1S/C20H25N3O2/c24-18-7-3-5-17(13-18)15-23-12-4-6-16(14-23)9-11-22-20(25)19-8-1-2-10-21-19/h1-3,5,7-8,10,13,16,24H,4,6,9,11-12,14-15H2,(H,22,25)
• InChIKey: RJFCKKKHJCRUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)pyridine-2-carboxamide
• IUPAC传统名: N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)pyridine-2-carboxamide
• 别名: N-{2-[1-(3-hydroxybenzyl)piperidin-3-yl]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.52744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46913618
• LogD (pH = 7.4): 1.2253143
• Log P: 2.2306156
• 摩尔折射率: 98.9678 cm^3
• 极化性: 37.99367 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.7
• LOG S: -2.55
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6