2,4-dimethyl-N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 746478
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCC(N3CCOCC3)(C)C)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C28H40N4O2/c1-21-5-10-26(22(2)19-21)27(33)30-24-6-8-25(9-7-24)31-13-11-23(12-14-31)29-20-28(3,4)32-15-17-34-18-16-32/h5-10,19,23,29H,11-18,20H2,1-4H3,(H,30,33)
• InChIKey: XQHCYJLOAIQBEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2,4-dimethyl-N-[4-(4-{[2-methyl-2-(4-morpholinyl)propyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.943517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98516524
• LogD (pH = 7.4): 1.5912641
• Log P: 4.341071
• 摩尔折射率: 142.4095 cm^3
• 极化性: 53.84708 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 4.01
• LOG S: -4.74
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7