N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)propanamide

• ChemBase编号: 619777
• 分子式: C21H34N2O3S
• 平均质量: 394.57126
• 单一同位素质量: 394.22901396
• SMILES: N(C(=O)CCc1sccc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C21H34N2O3S/c1-25-14-12-22-10-8-18(9-11-22)16-23(17-19-4-2-13-26-19)21(24)7-6-20-5-3-15-27-20/h3,5,15,18-19H,2,4,6-14,16-17H2,1H3
• InChIKey: JNDDGMFFASXMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)propanamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-(2-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6378903
• LogD (pH = 7.4): 1.0268283
• Log P: 2.467874
• 摩尔折射率: 110.1934 cm^3
• 极化性: 42.954254 Å^3
• 极化表面积: 42.01 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: 2.62
• LOG S: -2.52
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9