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

• ChemBase编号: 857519
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2c(nccc2)OCC)CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H27N5O2/c1-2-27-19-16(7-6-11-21-19)20(26)24-13-9-15(10-14-24)18-23-22-17-8-4-3-5-12-25(17)18/h6-7,11,15H,2-5,8-10,12-14H2,1H3
• InChIKey: RJBCCZWWYNOAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-ethoxy-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyridine
• 别名: 3-{1-[(2-ethoxy-3-pyridinyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.623324
• LogD (pH = 7.4): 1.6238793
• Log P: 1.6238863
• 摩尔折射率: 105.1408 cm^3
• 极化性: 38.978676 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4