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

• ChemBase编号: 588278
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N(CC3OCCOC3)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)CC1COCCO1
• InChI: InChI=1S/C26H35N3O3/c1-19-4-9-25(20(2)16-19)26(30)27-21-5-7-23(8-6-21)29-12-10-22(11-13-29)28(3)17-24-18-31-14-15-32-24/h4-9,16,22,24H,10-15,17-18H2,1-3H3,(H,27,30)
• InChIKey: QMHKBURSRNTMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73505294
• LogD (pH = 7.4): 2.237452
• Log P: 4.0211143
• 摩尔折射率: 131.3418 cm^3
• 极化性: 49.31583 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 3.21
• LOG S: -4.91
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6