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

• ChemBase编号: 555923
• 分子式: C22H32N2OS
• 平均质量: 372.56728
• 单一同位素质量: 372.22353465
• SMILES: s1c(ccc1C)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(s1)C)C
• InChI: InChI=1S/C22H32N2OS/c1-18-6-11-22(26-18)17-23(2)15-20-5-4-13-24(16-20)14-12-19-7-9-21(25-3)10-8-19/h6-11,20H,4-5,12-17H2,1-3H3
• InChIKey: GJZIMTGYOBMAGV-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-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methylthiophen-2-yl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl[(5-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.82357305
• LogD (pH = 7.4): 1.7867769
• Log P: 4.8578115
• 摩尔折射率: 112.548 cm^3
• 极化性: 43.52945 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -3.51
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7