3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)propanamide

• ChemBase编号: 413430
• 分子式: C23H37N3O3S
• 平均质量: 435.62318
• 单一同位素质量: 435.25556306
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N(CC2CCN(CC2)C)CCc2ccccc2)C)CC1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CCN(C1CCS(=O)(=O)C1)C)CCc1ccccc1
• InChI: InChI=1S/C23H37N3O3S/c1-24-13-8-21(9-14-24)18-26(16-10-20-6-4-3-5-7-20)23(27)11-15-25(2)22-12-17-30(28,29)19-22/h3-7,21-22H,8-19H2,1-2H3
• InChIKey: FKSOWBOXYGIVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)propanamide
• 别名: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~3~-methyl-N~1~-[(1-methyl-4-piperidinyl)methyl]-N~1~-(2-phenylethyl)-beta-alaninamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9260979
• LogD (pH = 7.4): -0.90232867
• Log P: 0.8261998
• 摩尔折射率: 122.5754 cm^3
• 极化性: 48.611397 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -0.94
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 9