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

• ChemBase编号: 637616
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H23N3O2/c1-15-5-3-6-16-13-19(23(2)20(15)16)21(25)24-11-8-17(9-12-24)26-18-7-4-10-22-14-18/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3
• InChIKey: QFMVXUZVPBXAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-2-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1,7-dimethyl-2-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]indole
• 别名: 1,7-dimethyl-2-{[4-(3-pyridinyloxy)-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): 2.3933964
• LogD (pH = 7.4): 2.46069
• Log P: 2.4616375
• 摩尔折射率: 101.659 cm^3
• 极化性: 39.756393 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.44
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3