N-(4-{4-[(2,3-dihydroxypropyl)(methyl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide

• ChemBase编号: 700337
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N(CC(O)CO)C)CC2)cc1
• Canonical SMILES: OCC(CN(C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)C)O
• InChI: InChI=1S/C24H33N3O3/c1-17-4-9-23(18(2)14-17)24(30)25-19-5-7-21(8-6-19)27-12-10-20(11-13-27)26(3)15-22(29)16-28/h4-9,14,20,22,28-29H,10-13,15-16H2,1-3H3,(H,25,30)
• InChIKey: RGWMFFGLPVEENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(2,3-dihydroxypropyl)(methyl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• IUPAC传统名: N-(4-{4-[(2,3-dihydroxypropyl)(methyl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• 别名: N-(4-{4-[(2,3-dihydroxypropyl)(methyl)amino]-1-piperidinyl}phenyl)-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.951128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.40197945
• LogD (pH = 7.4): 1.065798
• Log P: 2.9063864
• 摩尔折射率: 123.8084 cm^3
• 极化性: 46.214745 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.92
• LOG S: -4.24
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7