1,7-dimethyl-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 736268
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-16-5-3-7-18-13-20(24(2)21(16)18)22(26)25-11-8-19(9-12-25)27-15-17-6-4-10-23-14-17/h3-7,10,13-14,19H,8-9,11-12,15H2,1-2H3
• InChIKey: AILHSPJDZKDPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1,7-dimethyl-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]indole
• 别名: 1,7-dimethyl-2-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4349365
• LogD (pH = 7.4): 2.4942603
• Log P: 2.4950857
• 摩尔折射率: 106.7629 cm^3
• 极化性: 41.61024 Å^3
• 极化表面积: 47.36 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: 1.59
• LOG S: -1.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4