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

• ChemBase编号: 352674
• 分子式: C30H42N4O2
• 平均质量: 490.68008
• 单一同位素质量: 490.3307766
• SMILES: C1(C(C1)(C)C)(CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1(CC1(C)C)c1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C30H42N4O2/c1-29(2)22-30(29,25-6-4-3-5-7-25)23-32-26-12-15-34(16-13-26)27-10-8-24(9-11-27)28(35)31-14-17-33-18-20-36-21-19-33/h3-11,26,32H,12-23H2,1-2H3,(H,31,35)
• InChIKey: YKNGLKZVZJAFCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43767726
• LogD (pH = 7.4): 0.8204163
• Log P: 3.4789567
• 摩尔折射率: 147.1705 cm^3
• 极化性: 56.692844 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.8
• LOG S: -5.43
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 9