1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 730612
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N12[C@@H]([C@H](CN3CCC(c4ncc(cc4)C)(CC3)O)CCC1)CCCC2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H33N3O/c1-17-7-8-20(22-15-17)21(25)9-13-23(14-10-21)16-18-5-4-12-24-11-3-2-6-19(18)24/h7-8,15,18-19,25H,2-6,9-14,16H2,1H3/t18-,19+/m0/s1
• InChIKey: PEYATTLGVIMODS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 4-(5-methyl-2-pyridinyl)-1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.399469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.144713
• LogD (pH = 7.4): -0.4128098
• Log P: 2.277167
• 摩尔折射率: 102.7094 cm^3
• 极化性: 40.311962 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.22
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3