N,2-dimethyl-N-{1-[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

• ChemBase编号: 833878
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(N(C(C1=CCCN(C1)Cc1ncccc1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(N(C(=O)c1ccccc1C)C)C1=CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O/c1-17-9-4-5-12-21(17)22(26)24(3)18(2)19-10-8-14-25(15-19)16-20-11-6-7-13-23-20/h4-7,9-13,18H,8,14-16H2,1-3H3
• InChIKey: SQYHLWOGVVKEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{1-[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide
• IUPAC传统名: N,2-dimethyl-N-{1-[1-(pyridin-2-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}benzamide
• 别名: N,2-dimethyl-N-{1-[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3972552
• LogD (pH = 7.4): 2.8901415
• Log P: 3.1051958
• 摩尔折射率: 107.2114 cm^3
• 极化性: 40.770687 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5