[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 484953
• 分子式: C24H35N3OS
• 平均质量: 413.6192
• 单一同位素质量: 413.25008376
• SMILES: n1c(sc2c1CCCC2)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1nc2c(s1)CCCC2)CC1CCN(CC1)C
• InChI: InChI=1S/C24H35N3OS/c1-26-14-11-20(12-15-26)17-27(16-13-19-7-9-21(28-2)10-8-19)18-24-25-22-5-3-4-6-23(22)29-24/h7-10,20H,3-6,11-18H2,1-2H3
• InChIKey: ABRXWOYGLGZIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6724504
• LogD (pH = 7.4): 1.4827074
• Log P: 4.4480815
• 摩尔折射率: 122.2325 cm^3
• 极化性: 47.353737 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.33
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7