N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide

• ChemBase编号: 220841
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(C(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)CCC1=O)c1ccccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1c1ccccc1)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H33N3O2/c1-25-21(27)13-12-19(22(25)17-8-3-2-4-9-17)23(28)24-16-18-10-7-15-26-14-6-5-11-20(18)26/h2-4,8-9,18-20,22H,5-7,10-16H2,1H3,(H,24,28)/t18-,19?,20+,22?/m0/s1
• InChIKey: CRTKFYNHSTYBSF-SFHMGJLPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide

登记号

• PubChem SID: 164276751
• PubChem CID: 42648679

理论计算性质

• Acid pKa: 15.908455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2658695
• LogD (pH = 7.4): 0.053715203
• Log P: 2.1073577
• 摩尔折射率: 110.8257 cm^3
• 极化性: 43.389297 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 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