N-cyclohexyl-3-[(dimethylamino)methyl]-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 566221
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCC1)c1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)N(C1CCCCC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H29N3O/c1-24(2)16-18-8-6-10-20(14-18)22(26)25(21-11-4-3-5-12-21)17-19-9-7-13-23-15-19/h6-10,13-15,21H,3-5,11-12,16-17H2,1-2H3
• InChIKey: YYMOIIYKXHPQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(dimethylamino)methyl]-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-cyclohexyl-3-[(dimethylamino)methyl]-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-cyclohexyl-3-[(dimethylamino)methyl]-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.74205035
• LogD (pH = 7.4): 2.5857844
• Log P: 3.5187063
• 摩尔折射率: 106.9424 cm^3
• 极化性: 41.079895 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.63
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6