N-[(1-ethylpiperidin-3-yl)methyl]-N-methylthian-4-amine

• ChemBase编号: 760016
• 分子式: C14H28N2S
• 平均质量: 256.45052
• 单一同位素质量: 256.19731991
• SMILES: N(CC1CN(CCC1)CC)(C1CCSCC1)C
• Canonical SMILES: CCN1CCCC(C1)CN(C1CCSCC1)C
• InChI: InChI=1S/C14H28N2S/c1-3-16-8-4-5-13(12-16)11-15(2)14-6-9-17-10-7-14/h13-14H,3-12H2,1-2H3
• InChIKey: NTYIEYPUKUXUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methylthian-4-amine
• 别名: N-[(1-ethyl-3-piperidinyl)methyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.9295664
• LogD (pH = 7.4): -1.7521807
• Log P: 1.9286013
• 摩尔折射率: 79.3601 cm^3
• 极化性: 31.199066 Å^3
• 极化表面积: 6.48 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: 2.59
• LOG S: -2.28
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4