N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 480671
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2oc(cc2)C)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccc(o1)C)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C19H29N3O4/c1-15-3-5-17(26-15)14-20(2)19(24)16-4-6-18(23)22(13-16)8-7-21-9-11-25-12-10-21/h3,5,16H,4,6-14H2,1-2H3
• InChIKey: YANGEZQOHPNAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.98773307
• LogD (pH = 7.4): -0.14252576
• Log P: -0.107877925
• 摩尔折射率: 98.7039 cm^3
• 极化性: 37.955658 Å^3
• 极化表面积: 66.23 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: 0
• Log P: 0.85
• LOG S: 0.3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6