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

• ChemBase编号: 419286
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NC(C3CC3)C3CC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NC(C1CC1)C1CC1
• InChI: InChI=1S/C27H35N3O/c1-18-3-12-25(19(2)17-18)27(31)29-22-8-10-24(11-9-22)30-15-13-23(14-16-30)28-26(20-4-5-20)21-6-7-21/h3,8-12,17,20-21,23,26,28H,4-7,13-16H2,1-2H3,(H,29,31)
• InChIKey: NCKQCFOTCBPOKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2205029
• LogD (pH = 7.4): 2.4216707
• Log P: 5.464697
• 摩尔折射率: 129.8131 cm^3
• 极化性: 49.071705 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.55
• LOG S: -6.36
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7