N-(2-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 673802
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N2C(CCNC(=O)C)CCCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H29N3O4/c1-15(23)20-6-5-17-4-2-3-7-22(17)19(24)16-12-18(26-14-16)13-21-8-10-25-11-9-21/h12,14,17H,2-11,13H2,1H3,(H,20,23)
• InChIKey: DDFLTXAJTYYFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-(2-{1-[5-(4-morpholinylmethyl)-3-furoyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.204157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2835351
• LogD (pH = 7.4): 0.04016056
• Log P: 0.046336938
• 摩尔折射率: 99.0091 cm^3
• 极化性: 37.82144 Å^3
• 极化表面积: 75.02 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: -0.82
• LOG S: -2.46
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6