[(5-chlorothiophen-2-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 669490
• 分子式: C21H29ClN2OS
• 平均质量: 392.98576
• 单一同位素质量: 392.16891224
• SMILES: s1c(ccc1CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc(s1)Cl)CC1CCN(CC1)C
• InChI: InChI=1S/C21H29ClN2OS/c1-23-12-9-18(10-13-23)15-24(16-20-7-8-21(22)26-20)14-11-17-3-5-19(25-2)6-4-17/h3-8,18H,9-16H2,1-2H3
• InChIKey: DYVGOUBKLCJRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.538252
• LogD (pH = 7.4): 1.1696829
• Log P: 4.9404345
• 摩尔折射率: 111.5552 cm^3
• 极化性: 43.670517 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: 4.9
• LOG S: -2.92
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7