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

• ChemBase编号: 851682
• 分子式: C17H32N2O3S
• 平均质量: 344.51258
• 单一同位素质量: 344.21336389
• SMILES: N(C(=O)CSC)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CSC)CC1CCCO1
• InChI: InChI=1S/C17H32N2O3S/c1-21-11-9-18-7-5-15(6-8-18)12-19(17(20)14-23-2)13-16-4-3-10-22-16/h15-16H,3-14H2,1-2H3
• InChIKey: ZKKLAHKQBBSQQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.772053 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2161052
• LogD (pH = 7.4): -0.55138695
• Log P: 0.8896588
• 摩尔折射率: 96.3068 cm^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.08