2,4-dimethyl-N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 660180
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(CC2)NCCOc2cnccc2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C27H32N4O2/c1-20-5-10-26(21(2)18-20)27(32)30-23-6-8-24(9-7-23)31-15-11-22(12-16-31)29-14-17-33-25-4-3-13-28-19-25/h3-10,13,18-19,22,29H,11-12,14-17H2,1-2H3,(H,30,32)
• InChIKey: KCTIJOCUVXPEBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0295318
• LogD (pH = 7.4): 2.1767812
• Log P: 4.2701526
• 摩尔折射率: 134.6542 cm^3
• 极化性: 50.67734 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -6.02
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8