N-(oxolan-2-ylmethyl)-3-(2-oxopiperidin-1-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 362828
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N(C(=O)CCN1C(=O)CCCC1)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)CCN1CCCCC1=O
• InChI: InChI=1S/C18H26N2O3S/c21-17-5-1-2-8-19(17)9-6-18(22)20(12-15-7-11-24-14-15)13-16-4-3-10-23-16/h7,11,14,16H,1-6,8-10,12-13H2
• InChIKey: MOLFBOZBRBVKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(2-oxopiperidin-1-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-(2-oxopiperidin-1-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-(2-oxopiperidin-1-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.367545
• LogD (pH = 7.4): 1.3675451
• Log P: 1.3675451
• 摩尔折射率: 94.1283 cm^3
• 极化性: 36.444878 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7