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

• ChemBase编号: 352077
• 分子式: C30H44N4O2
• 平均质量: 492.69596
• 单一同位素质量: 492.34642667
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C)CCCCc1ccccc1
• InChI: InChI=1S/C30H44N4O2/c1-30(2,34-20-22-36-23-21-34)24-31-26-16-18-33(19-17-26)28-14-12-27(13-15-28)32-29(35)11-7-6-10-25-8-4-3-5-9-25/h3-5,8-9,12-15,26,31H,6-7,10-11,16-24H2,1-2H3,(H,32,35)
• InChIKey: RNFGNMIQUYUOMT-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]-5-phenylpentanamide
• IUPAC传统名: N-[4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• 别名: N-[4-(4-{[2-methyl-2-(4-morpholinyl)propyl]amino}-1-piperidinyl)phenyl]-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.799846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2717347
• LogD (pH = 7.4): 1.8782867
• Log P: 4.6281
• 摩尔折射率: 150.1815 cm^3
• 极化性: 57.6405 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: 4.86
• LOG S: -5.58
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 11