N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)thian-4-amine

• ChemBase编号: 434393
• 分子式: C21H34N2S
• 平均质量: 346.57306
• 单一同位素质量: 346.2442701
• SMILES: N1(CC(CN(C2CCSCC2)C)CCC1)CCc1c(C)cccc1
• Canonical SMILES: CN(C1CCSCC1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H34N2S/c1-18-6-3-4-8-20(18)9-13-23-12-5-7-19(17-23)16-22(2)21-10-14-24-15-11-21/h3-4,6,8,19,21H,5,7,9-17H2,1-2H3
• InChIKey: NEEQOAFAPQZVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)thian-4-amine
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)thian-4-amine
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)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): -1.8840005
• LogD (pH = 7.4): 0.29835138
• Log P: 4.098349
• 摩尔折射率: 109.0203 cm^3
• 极化性: 42.517834 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: 3.75
• LOG S: -3.51
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6