({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(1,3-thiazol-5-ylmethyl)amine

• ChemBase编号: 575573
• 分子式: C19H26ClN3S
• 平均质量: 363.94784
• 单一同位素质量: 363.15359653
• SMILES: n1csc(c1)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CN(Cc1cncs1)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN3S/c1-22(14-19-12-21-15-24-19)13-17-7-10-23(11-8-17)9-6-16-2-4-18(20)5-3-16/h2-5,12,15,17H,6-11,13-14H2,1H3
• InChIKey: XVWKELJQOGGANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(1,3-thiazol-5-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(1,3-thiazol-5-ylmethyl)amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)methyl(1,3-thiazol-5-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.207677
• LogD (pH = 7.4): 0.952421
• Log P: 3.8104606
• 摩尔折射率: 104.0347 cm^3
• 极化性: 40.215034 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.93
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7