N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 817742
• 分子式: C21H27FN4OS
• 平均质量: 402.5286832
• 单一同位素质量: 402.18896072
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4OS/c22-18-8-2-1-6-16(18)13-26-11-5-7-17(14-26)24-21(27)19-12-23-20(28-19)15-25-9-3-4-10-25/h1-2,6,8,12,17H,3-5,7,9-11,13-15H2,(H,24,27)
• InChIKey: YWYVKFAIFJPPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.572075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5470622
• LogD (pH = 7.4): 2.5053113
• Log P: 2.6105392
• 摩尔折射率: 110.4956 cm^3
• 极化性: 42.073433 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.25
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6