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

• ChemBase编号: 854299
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccccn1)C
• InChI: InChI=1S/C22H29N3O2/c1-24(22(26)21-7-3-4-13-23-21)16-19-6-5-14-25(17-19)15-12-18-8-10-20(27-2)11-9-18/h3-4,7-11,13,19H,5-6,12,14-17H2,1-2H3
• InChIKey: UUJGMKXJTYFUPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40903375
• LogD (pH = 7.4): 1.1521957
• Log P: 2.8238428
• 摩尔折射率: 108.402 cm^3
• 极化性: 41.676456 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: 2.95
• LOG S: -3.03
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6