4-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 425192
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(scc1CN1C(c2cc(OC)ccc2)CCCC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCCCC1c1cccc(c1)OC
• InChI: InChI=1S/C17H23N3OS/c1-18-17-19-14(12-22-17)11-20-9-4-3-8-16(20)13-6-5-7-15(10-13)21-2/h5-7,10,12,16H,3-4,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: FCNHUHCIDYCIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[2-(3-methoxyphenyl)-1-piperidinyl]methyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.687489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.636111
• LogD (pH = 7.4): 3.0954397
• Log P: 3.2888703
• 摩尔折射率: 91.842 cm^3
• 极化性: 35.025967 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.61
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5