N-ethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)oxane-4-carboxamide

• ChemBase编号: 377644
• 分子式: C30H44N2O3
• 平均质量: 480.68196
• 单一同位素质量: 480.33519328
• SMILES: N(C(=O)C1CCOCC1)(C(C1CCN(CCC(c2oc(cc2)C)C)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)C1CCOCC1)C(C1CCN(CC1)CCC(c1ccc(o1)C)C)Cc1ccccc1
• InChI: InChI=1S/C30H44N2O3/c1-4-32(30(33)27-15-20-34-21-16-27)28(22-25-8-6-5-7-9-25)26-13-18-31(19-14-26)17-12-23(2)29-11-10-24(3)35-29/h5-11,23,26-28H,4,12-22H2,1-3H3
• InChIKey: GVCQVUFNIMYTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)oxane-4-carboxamide
• IUPAC传统名: N-ethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)oxane-4-carboxamide
• 别名: N-ethyl-N-(1-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-2-phenylethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.434772
• LogD (pH = 7.4): 2.9799793
• Log P: 4.681762
• 摩尔折射率: 143.2003 cm^3
• 极化性: 55.441544 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.7
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 9