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

• ChemBase编号: 672713
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N(Cc1c2c(c(cc1)OC)cccc2)C(C)C)CC1=CCNCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(C(=O)CC1=CCNCC1)C(C)C
• InChI: InChI=1S/C22H28N2O2/c1-16(2)24(22(25)14-17-10-12-23-13-11-17)15-18-8-9-21(26-3)20-7-5-4-6-19(18)20/h4-10,16,23H,11-15H2,1-3H3
• InChIKey: ZBDLXTNYSDCATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxynaphthalen-1-yl)methyl]-N-(propan-2-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-isopropyl-N-[(4-methoxynaphthalen-1-yl)methyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-isopropyl-N-[(4-methoxy-1-naphthyl)methyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.2

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39621288
• LogD (pH = 7.4): 0.6257918
• Log P: 2.7892327
• 摩尔折射率: 106.6554 cm^3
• 极化性: 42.426945 Å^3
• 极化表面积: 41.57 Å^2