3-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)-N-(3-methylpyridin-2-yl)benzamide

• ChemBase编号: 553821
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N(C(=O)c1cc(CN([C@H]2[C@H](O)CCCC2)CC)ccc1)c1ncccc1C
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1O)Cc1cccc(c1)C(=O)Nc1ncccc1C
• InChI: InChI=1S/C22H29N3O2/c1-3-25(19-11-4-5-12-20(19)26)15-17-9-6-10-18(14-17)22(27)24-21-16(2)8-7-13-23-21/h6-10,13-14,19-20,26H,3-5,11-12,15H2,1-2H3,(H,23,24,27)/t19-,20-/m1/s1
• InChIKey: VSDPUKYIMYTLJC-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)-N-(3-methylpyridin-2-yl)benzamide
• IUPAC传统名: 3-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)-N-(3-methylpyridin-2-yl)benzamide
• 别名: 3-({ethyl[(1R*,2R*)-2-hydroxycyclohexyl]amino}methyl)-N-(3-methylpyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.924588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7324609
• LogD (pH = 7.4): 2.284078
• Log P: 3.9779088
• 摩尔折射率: 110.4563 cm^3
• 极化性: 41.796555 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.51
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6