N-(1-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 541513
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(cc2)O)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C28H33N3O3/c1-30(28(33)26-8-3-4-15-29-26)27(19-22-6-5-7-25(18-22)34-2)23-13-16-31(17-14-23)20-21-9-11-24(32)12-10-21/h3-12,15,18,23,27,32H,13-14,16-17,19-20H2,1-2H3
• InChIKey: DLZKDGBACIVDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(4-hydroxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• 别名: N-[1-[1-(4-hydroxybenzyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.542683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3450197
• LogD (pH = 7.4): 3.0826254
• Log P: 4.0081015
• 摩尔折射率: 134.7645 cm^3
• 极化性: 51.951847 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.46
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7