[(5-chlorothiophen-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 782892
• 分子式: C19H31ClN2O2S
• 平均质量: 386.97964
• 单一同位素质量: 386.17947692
• SMILES: s1c(ccc1CN(CC1OCCC1)CC1CCN(CC1)CCOC)Cl
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(s1)Cl)CC1CCCO1
• InChI: InChI=1S/C19H31ClN2O2S/c1-23-12-10-21-8-6-16(7-9-21)13-22(14-17-3-2-11-24-17)15-18-4-5-19(20)25-18/h4-5,16-17H,2-3,6-15H2,1H3
• InChIKey: TWLRRYLXJRLYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(5-chloro-2-thienyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.693649
• LogD (pH = 7.4): 0.47837433
• Log P: 3.456585
• 摩尔折射率: 105.0226 cm^3
• 极化性: 41.51265 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -1.54
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8