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

• ChemBase编号: 508291
• 分子式: C22H34N2O3S
• 平均质量: 406.58196
• 单一同位素质量: 406.22901396
• SMILES: C(=O)(c1c(SC)cccc1)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccccc1SC)CC1CCCO1
• InChI: InChI=1S/C22H34N2O3S/c1-26-15-13-23-11-9-18(10-12-23)16-24(17-19-6-5-14-27-19)22(25)20-7-3-4-8-21(20)28-2/h3-4,7-8,18-19H,5-6,9-17H2,1-2H3
• InChIKey: DGOAESQSKKVNJP-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)benzamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(methylthio)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34728837
• LogD (pH = 7.4): 1.3174301
• Log P: 2.7584758
• 摩尔折射率: 117.256 cm^3
• 极化性: 45.283722 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.22
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7