2-(2-{1-[2-(morpholin-4-yl)butanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 686431
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(N2CCOCC2)CC)CC1)CC(=O)N
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1nccn1CC(=O)N)N1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-2-15(21-9-11-26-12-10-21)18(25)22-6-3-14(4-7-22)17-20-5-8-23(17)13-16(19)24/h5,8,14-15H,2-4,6-7,9-13H2,1H3,(H2,19,24)
• InChIKey: SDUXDEUNUYIIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(morpholin-4-yl)butanoyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(morpholin-4-yl)butanoyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[2-(4-morpholinyl)butanoyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1999621
• LogD (pH = 7.4): -0.7128527
• Log P: -0.6496379
• 摩尔折射率: 97.7759 cm^3
• 极化性: 37.981594 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.62
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 6