2-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 384213
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-14-19(20-17(23-14)7-2-8-18(20)25)21(26)24-10-4-6-16(12-24)27-13-15-5-3-9-22-11-15/h3,5,9,11,16,23H,2,4,6-8,10,12-13H2,1H3
• InChIKey: HGCYFTKAZZGIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
• 别名: 2-methyl-3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.900016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4878974
• LogD (pH = 7.4): 1.5472085
• Log P: 1.5480459
• 摩尔折射率: 103.8489 cm^3
• 极化性: 39.04535 Å^3
• 极化表面积: 75.29 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: 1
• Log P: -0.06
• LOG S: -1.84
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4