N-[4-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide

• ChemBase编号: 459813
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCN1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCN1CCOCC1)CCCCc1ccccc1
• InChI: InChI=1S/C28H40N4O2/c33-28(9-5-4-8-24-6-2-1-3-7-24)30-26-10-12-27(13-11-26)32-17-14-25(15-18-32)29-16-19-31-20-22-34-23-21-31/h1-3,6-7,10-13,25,29H,4-5,8-9,14-23H2,(H,30,33)
• InChIKey: WKOGMAYCRQJSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• IUPAC传统名: N-[4-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• 别名: N-[4-(4-{[2-(4-morpholinyl)ethyl]amino}-1-piperidinyl)phenyl]-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.799845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6712387
• LogD (pH = 7.4): 1.4229999
• Log P: 3.930948
• 摩尔折射率: 141.1245 cm^3
• 极化性: 53.951183 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.82
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 11