N-(4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide

• ChemBase编号: 487564
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCC3Oc4c(OC3)cccc4)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C29H33N3O3/c1-20-7-12-26(21(2)17-20)29(33)31-23-8-10-24(11-9-23)32-15-13-22(14-16-32)30-18-25-19-34-27-5-3-4-6-28(27)35-25/h3-12,17,22,25,30H,13-16,18-19H2,1-2H3,(H,31,33)
• InChIKey: ITITZQCMZVZOBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0717764
• LogD (pH = 7.4): 3.3103693
• Log P: 5.2183957
• 摩尔折射率: 140.9755 cm^3
• 极化性: 53.361675 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.82
• LOG S: -6.9
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6