methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 614422
• 分子式: C21H30N2S
• 平均质量: 342.5413
• 单一同位素质量: 342.21296997
• SMILES: c1(cscc1)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1ccsc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H30N2S/c1-18-6-3-4-8-21(18)9-12-23-11-5-7-19(16-23)14-22(2)15-20-10-13-24-17-20/h3-4,6,8,10,13,17,19H,5,7,9,11-12,14-16H2,1-2H3
• InChIKey: TYRBOUVBULAPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-{1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7814692
• LogD (pH = 7.4): 1.7784519
• Log P: 4.7506037
• 摩尔折射率: 106.2856 cm^3
• 极化性: 41.03692 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.32
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7