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

• ChemBase编号: 393324
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2cc3n(ccc3cc2)C)CC1
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H29N5/c1-25-12-8-18-7-6-17(15-20(18)25)16-26-13-9-19(10-14-26)22-24-23-21-5-3-2-4-11-27(21)22/h6-8,12,15,19H,2-5,9-11,13-14,16H2,1H3
• InChIKey: PTEAMUGXGGZKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]-1H-indole
• IUPAC传统名: 1-methyl-6-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]indole
• 别名: 3-{1-[(1-methyl-1H-indol-6-yl)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): -0.0906114
• LogD (pH = 7.4): 1.57663
• Log P: 3.013807
• 摩尔折射率: 111.4265 cm^3
• 极化性: 42.937366 Å^3
• 极化表面积: 38.88 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: -3.4
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3