2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 469260
• 分子式: C18H33N3O
• 平均质量: 307.47412
• 单一同位素质量: 307.26236269
• SMILES: N12[C@@H]([C@H](CN3CCC(CC(=O)NC)CC3)CCC1)CCCC2
• Canonical SMILES: CNC(=O)CC1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H33N3O/c1-19-18(22)13-15-7-11-20(12-8-15)14-16-5-4-10-21-9-3-2-6-17(16)21/h15-17H,2-14H2,1H3,(H,19,22)/t16-,17+/m0/s1
• InChIKey: DWGJRNMGDMYJAH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}-N-methylacetamide
• 别名: N-methyl-2-{1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.032095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.216587
• LogD (pH = 7.4): -1.7406552
• Log P: 1.3077118
• 摩尔折射率: 91.6465 cm^3
• 极化性: 35.96096 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.0
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4