1-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 686480
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC2N(CC1)CCCC2
• Canonical SMILES: O=C(N1CCN2C(C1)CCCC2)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H29N3O/c1-14-7-8-15(2)21-20(14)18(16(3)22-21)12-19(25)24-11-10-23-9-5-4-6-17(23)13-24/h7-8,17,22H,4-6,9-13H2,1-3H3
• InChIKey: BPPCYFLQLQZQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{octahydropyrido[1,2-a]piperazin-2-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.964771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2458222
• LogD (pH = 7.4): 2.920655
• Log P: 3.3338225
• 摩尔折射率: 103.1621 cm^3
• 极化性: 40.54807 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.94
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2