1-acetyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)piperidine-3-carboxamide

• ChemBase编号: 495519
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)C1CN(C(=O)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C22H29N3O2/c1-15-19(20-9-3-6-17-7-5-13-25(15)21(17)20)10-11-23-22(27)18-8-4-12-24(14-18)16(2)26/h3,6,9,18H,4-5,7-8,10-14H2,1-2H3,(H,23,27)
• InChIKey: QYGDAIPKGSDXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-acetyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)piperidine-3-carboxamide
• 别名: 1-acetyl-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.983498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.082406
• LogD (pH = 7.4): 2.0824063
• Log P: 2.0824063
• 摩尔折射率: 107.6172 cm^3
• 极化性: 42.03594 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.05
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4