N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 418266
• 分子式: C22H34N2O3S
• 平均质量: 406.58196
• 单一同位素质量: 406.22901396
• SMILES: N(C(=O)CSc1ccccc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CSc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C22H34N2O3S/c1-26-15-13-23-11-9-19(10-12-23)16-24(17-20-6-5-14-27-20)22(25)18-28-21-7-3-2-4-8-21/h2-4,7-8,19-20H,5-6,9-18H2,1H3
• InChIKey: MTAVARUKRDHCOM-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)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(phenylsulfanyl)acetamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(phenylthio)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.819307
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8382217
• LogD (pH = 7.4): 0.82649654
• Log P: 2.2675424
• 摩尔折射率: 116.232 cm^3
• 极化性: 45.500088 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: 3.37
• LOG S: -2.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9