3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 328468
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CCN(c2c(cncc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H34N4O/c1-18-17-23-10-9-20(18)25-13-15-26(16-14-25)22(27)8-7-19-5-4-12-24-11-3-2-6-21(19)24/h9-10,17,19,21H,2-8,11-16H2,1H3/t19-,21+/m0/s1
• InChIKey: UWLBTPYMVVVKLG-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(3-methylpyridin-4-yl)piperazin-1-yl]propan-1-one
• 别名: (1S,9aR)-1-{3-[4-(3-methyl-4-pyridinyl)-1-piperazinyl]-3-oxopropyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8333083
• LogD (pH = 7.4): -0.5644794
• Log P: 2.5589354
• 摩尔折射率: 110.3298 cm^3
• 极化性: 42.345276 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.31
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4