N-[(2-methoxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 704083
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(CC1N(C)CCCC1)N(Cc1c(OC)cccc1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CC1CCCCN1C)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-24-14-6-5-8-20(24)15-22(26)25(16-18-10-12-23-13-11-18)17-19-7-3-4-9-21(19)27-2/h3-4,7,9-13,20H,5-6,8,14-17H2,1-2H3
• InChIKey: VEMGCGLJFUHVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(2-methoxybenzyl)-2-(1-methylpiperidin-2-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9039963
• LogD (pH = 7.4): 0.61794555
• Log P: 2.5293107
• 摩尔折射率: 107.7314 cm^3
• 极化性: 41.96211 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: 2.19
• LOG S: -2.45
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7