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

• ChemBase编号: 786182
• 分子式: C17H23ClN4S
• 平均质量: 350.90932
• 单一同位素质量: 350.13319544
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(s1)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H23ClN4S/c18-15-6-5-14(23-15)12-21-10-7-13(8-11-21)17-20-19-16-4-2-1-3-9-22(16)17/h5-6,13H,1-4,7-12H2
• InChIKey: QZOUSDUMPAJZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-[(5-chlorothiophen-2-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(5-chloro-2-thienyl)methyl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1129642
• LogD (pH = 7.4): 2.8408363
• Log P: 3.374291
• 摩尔折射率: 96.2979 cm^3
• 极化性: 36.537926 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3