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

• ChemBase编号: 723177
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2cc3n(ccc3cc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H27N5O/c1-25-12-8-16-6-7-18(15-19(16)25)22(28)26-13-9-17(10-14-26)21-24-23-20-5-3-2-4-11-27(20)21/h6-8,12,15,17H,2-5,9-11,13-14H2,1H3
• InChIKey: FBZIKUMCAZOBMN-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}piperidine-1-carbonyl)-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}piperidine-1-carbonyl)indole
• 别名: 3-{1-[(1-methyl-1H-indol-6-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3698995
• LogD (pH = 7.4): 2.3703964
• Log P: 2.3704026
• 摩尔折射率: 111.7556 cm^3
• 极化性: 42.4544 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2