N-methyl-N-(2-phenylethyl)-1-(thiophen-3-ylmethyl)piperidin-3-amine

• ChemBase编号: 779221
• 分子式: C19H26N2S
• 平均质量: 314.48814
• 单一同位素质量: 314.18166984
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1cscc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C19H26N2S/c1-20(12-9-17-6-3-2-4-7-17)19-8-5-11-21(15-19)14-18-10-13-22-16-18/h2-4,6-7,10,13,16,19H,5,8-9,11-12,14-15H2,1H3
• InChIKey: XQMYUCZGLJJCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-1-(thiophen-3-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-1-(thiophen-3-ylmethyl)piperidin-3-amine
• 别名: N-methyl-N-(2-phenylethyl)-1-(3-thienylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4974488
• LogD (pH = 7.4): 1.90558
• Log P: 4.192428
• 摩尔折射率: 96.3044 cm^3
• 极化性: 37.424774 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.61
• LOG S: -2.64
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6