[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(1-benzylpiperidin-4-yl)ethyl]amine

• ChemBase编号: 602334
• 分子式: C24H39N3
• 平均质量: 369.58656
• 单一同位素质量: 369.31439826
• SMILES: N12[C@@H]([C@H](CNCCC3CCN(Cc4ccccc4)CC3)CCC1)CCCC2
• Canonical SMILES: C(CC1CCN(CC1)Cc1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H39N3/c1-2-7-22(8-3-1)20-26-17-12-21(13-18-26)11-14-25-19-23-9-6-16-27-15-5-4-10-24(23)27/h1-3,7-8,21,23-25H,4-6,9-20H2/t23-,24+/m0/s1
• InChIKey: PACCWGFFQRFXFD-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(1-benzylpiperidin-4-yl)ethyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(1-benzylpiperidin-4-yl)ethyl]amine
• 别名: 2-(1-benzylpiperidin-4-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.1515017
• LogD (pH = 7.4): -1.8330824
• Log P: 3.8247132
• 摩尔折射率: 116.2356 cm^3
• 极化性: 45.948284 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.21
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 7