N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(4-phenylbenzoyl)piperidine-4-carboxamide

• ChemBase编号: 221577
• 分子式: C29H37N3O2
• 平均质量: 459.62298
• 单一同位素质量: 459.28857744
• SMILES: C(=O)(N1CCC(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccc(cc1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H37N3O2/c33-28(30-21-26-9-6-18-31-17-5-4-10-27(26)31)24-15-19-32(20-16-24)29(34)25-13-11-23(12-14-25)22-7-2-1-3-8-22/h1-3,7-8,11-14,24,26-27H,4-6,9-10,15-21H2,(H,30,33)/t26-,27+/m0/s1
• InChIKey: AJFJWQWWHGSNKL-RRPNLBNLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(4-phenylbenzoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(4-phenylbenzoyl)piperidine-4-carboxamide

登记号

• PubChem SID: 164277487
• PubChem CID: 29147717

理论计算性质

• Acid pKa: 15.828258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47417405
• LogD (pH = 7.4): 1.7937618
• Log P: 3.8474045
• 摩尔折射率: 137.1493 cm^3
• 极化性: 54.155487 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds