N-(3-fluorophenyl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 393074
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: c1(ncc(s1)CN1CC(Nc2cc(F)ccc2)CCC1)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H25FN4OS/c20-15-3-1-4-16(11-15)22-17-5-2-6-23(13-17)14-18-12-21-19(26-18)24-7-9-25-10-8-24/h1,3-4,11-12,17,22H,2,5-10,13-14H2
• InChIKey: DWWANSFDDZROIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(3-fluorophenyl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• 别名: N-(3-fluorophenyl)-1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.98456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6431585
• LogD (pH = 7.4): 2.4124136
• Log P: 3.1624336
• 摩尔折射率: 104.28 cm^3
• 极化性: 38.832832 Å^3
• 极化表面积: 40.63 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: 3.38
• LOG S: -4.2
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 5