1-(3-methylpiperidin-1-yl)-3-{[(4-phenyloxan-4-yl)methyl]amino}propan-1-one

• ChemBase编号: 451775
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCNCC2(c3ccccc3)CCOCC2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-18-6-5-13-23(16-18)20(24)9-12-22-17-21(10-14-25-15-11-21)19-7-3-2-4-8-19/h2-4,7-8,18,22H,5-6,9-17H2,1H3
• InChIKey: FFBQINODRKSOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-{[(4-phenyloxan-4-yl)methyl]amino}propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-{[(4-phenyloxan-4-yl)methyl]amino}propan-1-one
• 别名: 3-(3-methylpiperidin-1-yl)-3-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8761343
• LogD (pH = 7.4): 0.13174298
• Log P: 2.3114576
• 摩尔折射率: 101.4932 cm^3
• 极化性: 39.84733 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6