2-methyl-1-[1-(2-methyl-1-benzofuran-7-carbonyl)azetidin-3-yl]piperidine

• ChemBase编号: 448198
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)c2c3oc(cc3ccc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C19H24N2O2/c1-13-6-3-4-9-21(13)16-11-20(12-16)19(22)17-8-5-7-15-10-14(2)23-18(15)17/h5,7-8,10,13,16H,3-4,6,9,11-12H2,1-2H3
• InChIKey: HBNFDDCHANDMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(2-methyl-1-benzofuran-7-carbonyl)azetidin-3-yl]piperidine
• IUPAC传统名: 2-methyl-1-[1-(2-methyl-1-benzofuran-7-carbonyl)azetidin-3-yl]piperidine
• 别名: 2-methyl-1-{1-[(2-methyl-1-benzofuran-7-yl)carbonyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.39871293
• LogD (pH = 7.4): 2.1544943
• Log P: 2.8037508
• 摩尔折射率: 91.2017 cm^3
• 极化性: 35.957428 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.77
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2