2-(3-fluorophenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine

• ChemBase编号: 499599
• 分子式: C19H24FN3S
• 平均质量: 345.4773632
• 单一同位素质量: 345.167497
• SMILES: c1(ncc(s1)CN1C(c2cc(F)ccc2)CCCC1)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H24FN3S/c20-16-7-5-6-15(12-16)18-8-1-2-11-23(18)14-17-13-21-19(24-17)22-9-3-4-10-22/h5-7,12-13,18H,1-4,8-11,14H2
• InChIKey: XBMLQRAVSLPABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-(3-fluorophenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• 别名: 2-(3-fluorophenyl)-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4990404
• LogD (pH = 7.4): 4.20462
• Log P: 4.6812744
• 摩尔折射率: 97.6773 cm^3
• 极化性: 36.963722 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.07
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4