4-[2-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 439766
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(ncc(s1)CN1C(CCc2ccc(cc2)O)CCCC1)N(C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H27N3OS/c1-21(2)19-20-13-18(24-19)14-22-12-4-3-5-16(22)9-6-15-7-10-17(23)11-8-15/h7-8,10-11,13,16,23H,3-6,9,12,14H2,1-2H3
• InChIKey: NHMIGMNKVHUKJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.325922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3331057
• LogD (pH = 7.4): 2.8976188
• Log P: 4.3400526
• 摩尔折射率: 101.2568 cm^3
• 极化性: 38.565865 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.56
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6