N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]thian-4-amine

• ChemBase编号: 774077
• 分子式: C14H28N2S
• 平均质量: 256.45052
• 单一同位素质量: 256.19731991
• SMILES: N1(CCN(C2CCSCC2)C)C(C)CCCC1
• Canonical SMILES: CN(C1CCSCC1)CCN1CCCCC1C
• InChI: InChI=1S/C14H28N2S/c1-13-5-3-4-8-16(13)10-9-15(2)14-6-11-17-12-7-14/h13-14H,3-12H2,1-2H3
• InChIKey: ICMMGBKFYNBOGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]thian-4-amine
• IUPAC传统名: N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]thian-4-amine
• 别名: N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]tetrahydro-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): -1.7738944
• LogD (pH = 7.4): -0.23187968
• Log P: 2.3284154
• 摩尔折射率: 79.0211 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: 2.83
• LOG S: -2.48
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4