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

• ChemBase编号: 590300
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C)NCc1ccccc1
• InChI: InChI=1S/C28H40N4O2/c1-28(2,32-16-18-34-19-17-32)22-30-25-12-14-31(15-13-25)26-10-8-23(9-11-26)20-27(33)29-21-24-6-4-3-5-7-24/h3-11,25,30H,12-22H2,1-2H3,(H,29,33)
• InChIKey: YWMUDTLWCYQOAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.764983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35953438
• LogD (pH = 7.4): 0.25142854
• Log P: 3.0012984
• 摩尔折射率: 139.4327 cm^3
• 极化性: 54.036724 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: 3.42
• LOG S: -4.03
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 9