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

• ChemBase编号: 315323
• 分子式: C18H34N2O3S
• 平均质量: 358.53916
• 单一同位素质量: 358.22901396
• SMILES: N(C(=O)CCSC)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCSC)CC1CCCO1
• InChI: InChI=1S/C18H34N2O3S/c1-22-12-10-19-8-5-16(6-9-19)14-20(18(21)7-13-24-2)15-17-4-3-11-23-17/h16-17H,3-15H2,1-2H3
• InChIKey: HICBNDWLRTYOAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.771537
• LogD (pH = 7.4): -0.10681827
• Log P: 1.3342274
• 摩尔折射率: 100.9078 cm^3
• 极化性: 39.608315 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: 2.06
• LOG S: -1.48
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8