N-[(1-methylpiperidin-4-yl)methyl]-3-(methylsulfanyl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 327777
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)CCSC
• Canonical SMILES: CSCCC(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C19H30N2OS/c1-20-12-8-18(9-13-20)16-21(19(22)11-15-23-2)14-10-17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3
• InChIKey: MSPKTGDRTPFRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-3-(methylsulfanyl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-3-(methylsulfanyl)-N-(2-phenylethyl)propanamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-3-(methylthio)-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.20107694
• LogD (pH = 7.4): 1.4134709
• Log P: 2.9757483
• 摩尔折射率: 100.9772 cm^3
• 极化性: 39.35292 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7