5-methoxy-1-methyl-2-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 758706
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-24-20-8-7-18(27-2)11-17(20)12-21(24)22(26)25-10-4-6-19(14-25)28-15-16-5-3-9-23-13-16/h3,5,7-9,11-13,19H,4,6,10,14-15H2,1-2H3
• InChIKey: BQABZCONVZEBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-2-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-1-methyl-2-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]indole
• 别名: 5-methoxy-1-methyl-2-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2212474
• LogD (pH = 7.4): 2.2805705
• Log P: 2.281396
• 摩尔折射率: 107.9641 cm^3
• 极化性: 42.350952 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.5
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5