N-(1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 661453
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: C(=O)(N(C(C1CCN(C(=O)COc2c(OC)cccc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-31(29(34)24-12-8-9-17-30-24)25(20-22-10-4-3-5-11-22)23-15-18-32(19-16-23)28(33)21-36-27-14-7-6-13-26(27)35-2/h3-14,17,23,25H,15-16,18-21H2,1-2H3
• InChIKey: AOKAYTDMPYVRFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• 别名: N-(1-{1-[(2-methoxyphenoxy)acetyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.582064
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5858355
• LogD (pH = 7.4): 3.585851
• Log P: 3.585851
• 摩尔折射率: 138.4043 cm^3
• 极化性: 53.547707 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8