N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[2-(4-phenylphenyl)acetyl]piperidine-4-carboxamide

• ChemBase编号: 221589
• 分子式: C30H39N3O2
• 平均质量: 473.64956
• 单一同位素质量: 473.3042275
• SMILES: N1(C(=O)Cc2ccc(c3ccccc3)cc2)CCC(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1ccc(cc1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C30H39N3O2/c34-29(21-23-11-13-25(14-12-23)24-7-2-1-3-8-24)33-19-15-26(16-20-33)30(35)31-22-27-9-6-18-32-17-5-4-10-28(27)32/h1-3,7-8,11-14,26-28H,4-6,9-10,15-22H2,(H,31,35)/t27-,28+/m0/s1
• InChIKey: KRFGUNIQTUFOKB-WUFINQPMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[2-(4-phenylphenyl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[2-(4-phenylphenyl)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164277499
• PubChem CID: 29147751

理论计算性质

• Acid pKa: 15.844634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45434046
• LogD (pH = 7.4): 1.7739272
• Log P: 3.82757
• 摩尔折射率: 141.2007 cm^3
• 极化性: 56.222233 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 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