1-[4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 749885
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(C(=O)C(C)C)CCC(CC1)CNC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(N1CCC(CC1)CNC[C@@H]1CCCN2[C@@H]1CCCC2)C(C)C
• InChI: InChI=1S/C20H37N3O/c1-16(2)20(24)23-12-8-17(9-13-23)14-21-15-18-6-5-11-22-10-4-3-7-19(18)22/h16-19,21H,3-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: SJXVUWOUJLONHR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 1-(1-isobutyrylpiperidin-4-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4261086
• LogD (pH = 7.4): -1.4457206
• Log P: 2.2040417
• 摩尔折射率: 100.4176 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.52
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5