4-[6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carbonyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 723101
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2cnc(c3c4OCCc4ccc3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)c1cccc2c1OCC2
• InChI: InChI=1S/C23H29N3O2/c1-4-19-15-25(11-12-26(19)16(2)3)23(27)18-8-9-21(24-14-18)20-7-5-6-17-10-13-28-22(17)20/h5-9,14,16,19H,4,10-13,15H2,1-3H3
• InChIKey: WJNFWYJUFIMAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carbonyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-[6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carbonyl]-2-ethyl-1-isopropylpiperazine
• 别名: 4-{[6-(2,3-dihydro-1-benzofuran-7-yl)pyridin-3-yl]carbonyl}-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.195037
• LogD (pH = 7.4): 2.9382322
• Log P: 3.5284588
• 摩尔折射率: 111.4702 cm^3
• 极化性: 44.160286 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.14
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4