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

• ChemBase编号: 671660
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: c1(c(ccs1)C)CN(C(=O)CCN1CC(CCC1)C)C
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C16H26N2OS/c1-13-5-4-8-18(11-13)9-6-16(19)17(3)12-15-14(2)7-10-20-15/h7,10,13H,4-6,8-9,11-12H2,1-3H3
• InChIKey: PUNUFTOTAFICKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(3-methylpiperidin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(3-methylpiperidin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: N-methyl-3-(3-methyl-1-piperidinyl)-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.50955135
• LogD (pH = 7.4): 0.6412461
• Log P: 2.9116898
• 摩尔折射率: 85.545 cm^3
• 极化性: 32.995995 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5