N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 488385
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ccccn1)CC1CCN(CC1)C
• InChI: InChI=1S/C22H29N3O2/c1-24-14-10-19(11-15-24)17-25(22(26)21-5-3-4-13-23-21)16-12-18-6-8-20(27-2)9-7-18/h3-9,13,19H,10-12,14-17H2,1-2H3
• InChIKey: FOJIHDNAFXYLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3945545
• LogD (pH = 7.4): 1.2200086
• Log P: 2.7822862
• 摩尔折射率: 108.5008 cm^3
• 极化性: 41.75392 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.28
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6