N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 227722
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(N2CCC(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)cc(n1)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H35N5O/c1-16-14-17(2)25-22(24-16)27-12-8-18(9-13-27)21(28)23-15-19-6-5-11-26-10-4-3-7-20(19)26/h14,18-20H,3-13,15H2,1-2H3,(H,23,28)/t19-,20+/m0/s1
• InChIKey: NFDKTFHFPOGECM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide

登记号

• PubChem SID: 164283632
• PubChem CID: 71754844

理论计算性质

• Acid pKa: 15.719465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4625534
• LogD (pH = 7.4): -0.027098702
• Log P: 2.0282466
• 摩尔折射率: 113.3632 cm^3
• 极化性: 43.219093 Å^3
• 极化表面积: 61.36 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