1-(dimethyl-1,3-thiazole-5-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 498357
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(C(=O)N2CCC(c3n4c(nn3)CCCCC4)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H25N5OS/c1-12-16(25-13(2)19-12)18(24)22-10-7-14(8-11-22)17-21-20-15-6-4-3-5-9-23(15)17/h14H,3-11H2,1-2H3
• InChIKey: QXFZWOGWTQFTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.093039
• LogD (pH = 7.4): 1.0936242
• Log P: 1.0936316
• 摩尔折射率: 99.7971 cm^3
• 极化性: 36.848713 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.42
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2