4-{5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}thiomorpholine

• ChemBase编号: 449208
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(C(=O)c2cnc(N3CCSCC3)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCSCC1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H25N5OS/c25-19(17-3-4-18(21-12-17)23-8-10-26-11-9-23)24-6-1-2-16(14-24)13-22-7-5-20-15-22/h3-5,7,12,15-16H,1-2,6,8-11,13-14H2
• InChIKey: GJLDTZYBICEPOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}thiomorpholine
• IUPAC传统名: 4-{5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}thiomorpholine
• 别名: 4-(5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9173741
• LogD (pH = 7.4): 1.4649127
• Log P: 1.534472
• 摩尔折射率: 106.9668 cm^3
• 极化性: 39.836456 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -4.73
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4