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

• ChemBase编号: 848917
• 分子式: C24H35N3OS
• 平均质量: 413.6192
• 单一同位素质量: 413.25008376
• SMILES: n1c(sc2c1CCCC2)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C24H35N3OS/c1-26(18-24-25-22-7-3-4-8-23(22)29-24)16-20-6-5-14-27(17-20)15-13-19-9-11-21(28-2)12-10-19/h9-12,20H,3-8,13-18H2,1-2H3
• InChIKey: RDFAZHNVPJSAGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.007577504
• LogD (pH = 7.4): 2.2112317
• Log P: 4.489638
• 摩尔折射率: 122.1337 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: 4.58
• LOG S: -3.92
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7