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

• ChemBase编号: 361470
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)CCSC
• Canonical SMILES: CSCCC(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C19H30N2OS/c1-20-12-6-9-18(15-20)16-21(19(22)11-14-23-2)13-10-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-16H2,1-2H3
• InChIKey: WNTFEVVCMGVUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-3-(methylsulfanyl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-3-(methylsulfanyl)-N-(2-phenylethyl)propanamide
• 别名: N-[(1-methyl-3-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): -0.08804718
• LogD (pH = 7.4): 1.576918
• Log P: 3.0173051
• 摩尔折射率: 100.8784 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: -2.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7