2-(dimethylamino)-N-methyl-N-(1-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-2-phenylethyl)acetamide

• ChemBase编号: 432507
• 分子式: C25H34N4O2S
• 平均质量: 454.62806
• 单一同位素质量: 454.24024735
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(C(N(C(=O)CN(C)C)C)Cc2ccccc2)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)C(N(C(=O)CN(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H34N4O2S/c1-27(2)18-23(30)28(3)22(17-19-9-6-5-7-10-19)20-12-15-29(16-13-20)25(31)21-11-8-14-26-24(21)32-4/h5-11,14,20,22H,12-13,15-18H2,1-4H3
• InChIKey: FCOPLGQJESBUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-(1-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-2-phenylethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-(1-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-2-phenylethyl)acetamide
• 别名: N~1~,N~2~,N~2~-trimethyl-N~1~-[1-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)-2-phenylethyl]glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96429807
• LogD (pH = 7.4): 2.6014845
• Log P: 2.9549415
• 摩尔折射率: 132.8524 cm^3
• 极化性: 50.868755 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.37
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6