N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylthian-4-amine

• ChemBase编号: 724750
• 分子式: C21H34N2OS
• 平均质量: 362.57246
• 单一同位素质量: 362.23918472
• SMILES: N1(CCc2c(OC)cccc2)CCC(CN(C2CCSCC2)C)CC1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C1CCSCC1)C
• InChI: InChI=1S/C21H34N2OS/c1-22(20-10-15-25-16-11-20)17-18-7-12-23(13-8-18)14-9-19-5-3-4-6-21(19)24-2/h3-6,18,20H,7-17H2,1-2H3
• InChIKey: SOIRMIFUIZLSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylthian-4-amine
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylthian-4-amine
• 别名: ({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl(tetrahydro-2H-thiopyran-4-yl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3499696
• LogD (pH = 7.4): -1.3783823
• Log P: 3.3856997
• 摩尔折射率: 110.5411 cm^3
• 极化性: 43.239124 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.09
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6