1-[3-(benzyloxy)azetidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase编号: 642123
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CC(C1)OCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-20-11-5-8-16(12-20)9-10-19(22)21-13-18(14-21)23-15-17-6-3-2-4-7-17/h2-4,6-7,16,18H,5,8-15H2,1H3
• InChIKey: VLMYAMUMOUXRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)azetidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(benzyloxy)azetidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 3-{3-[3-(benzyloxy)-1-azetidinyl]-3-oxopropyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0631273
• LogD (pH = 7.4): 0.4859365
• Log P: 2.1805532
• 摩尔折射率: 92.442 cm^3
• 极化性: 36.235874 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.52
• LOG S: -3.66
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6