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

• ChemBase编号: 484978
• 分子式: C22H31ClN2O2S
• 平均质量: 423.01174
• 单一同位素质量: 422.17947692
• SMILES: s1c(ccc1CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)Cl
• Canonical SMILES: COCCN(Cc1ccc(s1)Cl)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H31ClN2O2S/c1-26-14-13-25(17-20-7-8-22(23)28-20)15-18-9-11-24(12-10-18)16-19-5-3-4-6-21(19)27-2/h3-8,18H,9-17H2,1-2H3
• InChIKey: VIFCFYKEJBLJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2482619
• LogD (pH = 7.4): 2.0724568
• Log P: 4.604798
• 摩尔折射率: 117.8437 cm^3
• 极化性: 46.28018 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -2.94
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8