N-benzyl-N-methyl-1-(5-methylthiophene-2-carbonyl)piperidin-3-amine

• ChemBase编号: 542280
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H24N2OS/c1-15-10-11-18(23-15)19(22)21-12-6-9-17(14-21)20(2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,17H,6,9,12-14H2,1-2H3
• InChIKey: RIMHGDPRLYWOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-(5-methylthiophene-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-(5-methylthiophene-2-carbonyl)piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.98430234
• LogD (pH = 7.4): 2.676603
• Log P: 4.0386624
• 摩尔折射率: 96.7189 cm^3
• 极化性: 36.869316 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4