3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 475565
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCCC3)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H30N2O3/c1-16-7-9-19-17(2)22(28-20(19)14-16)23(27)25-13-5-6-18(15-25)8-10-21(26)24-11-3-4-12-24/h7,9,14,18H,3-6,8,10-13,15H2,1-2H3
• InChIKey: GCCUHHHIQPUCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2076468
• LogD (pH = 7.4): 3.207647
• Log P: 3.207647
• 摩尔折射率: 110.3684 cm^3
• 极化性: 42.921577 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -5.15
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4