2,4-dimethyl-N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 319764
• 分子式: C27H33N3OS
• 平均质量: 447.63542
• 单一同位素质量: 447.23443369
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NC(Cc3cscc3)C)CC2)cc1
• Canonical SMILES: CC(Cc1cscc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H33N3OS/c1-19-4-9-26(20(2)16-19)27(31)29-23-5-7-25(8-6-23)30-13-10-24(11-14-30)28-21(3)17-22-12-15-32-18-22/h4-9,12,15-16,18,21,24,28H,10-11,13-14,17H2,1-3H3,(H,29,31)
• InChIKey: PLNYJDYFKZJGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2,4-dimethyl-N-[4-(4-{[1-methyl-2-(3-thienyl)ethyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.943512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8276646
• LogD (pH = 7.4): 3.5066853
• Log P: 6.053927
• 摩尔折射率: 137.1511 cm^3
• 极化性: 51.30824 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: 4.88
• LOG S: -6.72
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7