(1-benzothiophen-2-ylmethyl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 674028
• 分子式: C23H35N3S
• 平均质量: 385.6091
• 单一同位素质量: 385.25516914
• SMILES: c1(sc2c(c1)cccc2)CN(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(Cc1cc2c(s1)cccc2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H35N3S/c1-3-25(18-22-16-20-6-4-5-7-23(20)27-22)17-19-8-14-26(15-9-19)21-10-12-24(2)13-11-21/h4-7,16,19,21H,3,8-15,17-18H2,1-2H3
• InChIKey: OGYNIYWTVGNZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: (1-benzothien-2-ylmethyl)ethyl[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.7303843
• LogD (pH = 7.4): -1.5907651
• Log P: 3.7941277
• 摩尔折射率: 118.1937 cm^3
• 极化性: 47.319286 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.36
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5