(1S,9aR)-1-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 488877
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(c2cc(OC)ccc2)CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H33N3O/c1-25-20-8-4-7-19(16-20)23-14-12-22(13-15-23)17-18-6-5-11-24-10-3-2-9-21(18)24/h4,7-8,16,18,21H,2-3,5-6,9-15,17H2,1H3/t18-,21+/m0/s1
• InChIKey: XCLBPGNMUDWWEF-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9241906
• LogD (pH = 7.4): 0.89332616
• Log P: 3.2098348
• 摩尔折射率: 104.9824 cm^3
• 极化性: 40.65435 Å^3
• 极化表面积: 18.95 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: 2.8
• LOG S: -3.09
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4