N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide

• ChemBase编号: 695497
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C)CCc1ccccc1
• InChI: InChI=1S/C28H40N4O2/c1-28(2,32-18-20-34-21-19-32)22-29-24-14-16-31(17-15-24)26-11-9-25(10-12-26)30-27(33)13-8-23-6-4-3-5-7-23/h3-7,9-12,24,29H,8,13-22H2,1-2H3,(H,30,33)
• InChIKey: WNZPFEPBSVXTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• IUPAC传统名: N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• 别名: N-[4-(4-{[2-methyl-2-(4-morpholinyl)propyl]amino}-1-piperidinyl)phenyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.778093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38260195
• LogD (pH = 7.4): 0.9891495
• Log P: 3.7389624
• 摩尔折射率: 140.9795 cm^3
• 极化性: 54.02819 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: 3.96
• LOG S: -4.75
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 9