({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 861093
• 分子式: C26H39N3OS
• 平均质量: 441.67236
• 单一同位素质量: 441.28138388
• SMILES: s1c(ccc1CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C)CN1CCCC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(s1)CN1CCCC1)C
• InChI: InChI=1S/C26H39N3OS/c1-27(20-25-11-12-26(31-25)21-28-14-3-4-15-28)18-23-6-5-16-29(19-23)17-13-22-7-9-24(30-2)10-8-22/h7-12,23H,3-6,13-21H2,1-2H3
• InChIKey: QGRMVBKYKQWBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.846689
• LogD (pH = 7.4): 0.37761256
• Log P: 4.691584
• 摩尔折射率: 133.3595 cm^3
• 极化性: 51.778934 Å^3
• 极化表面积: 18.95 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: 4.78
• LOG S: -2.86
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 9