N-[(3-chlorophenyl)methyl]-N-propyl-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 628667
• 分子式: C17H23ClN2O
• 平均质量: 306.83032
• 单一同位素质量: 306.14989105
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)CCC)CC1=CCNCC1
• Canonical SMILES: CCCN(C(=O)CC1=CCNCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O/c1-2-10-20(13-15-4-3-5-16(18)11-15)17(21)12-14-6-8-19-9-7-14/h3-6,11,19H,2,7-10,12-13H2,1H3
• InChIKey: YHMRHOPEGKBGTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-propyl-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-propyl-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-(3-chlorobenzyl)-N-propyl-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.51802635
• LogD (pH = 7.4): 0.5039783
• Log P: 2.6674192
• 摩尔折射率: 88.652 cm^3
• 极化性: 34.207626 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.73
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6