4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 784183
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c25-20-12-18(17-5-1-2-6-19(17)23-20)21(26)24-10-7-16(8-11-24)27-14-15-4-3-9-22-13-15/h1-6,9,13,16,18H,7-8,10-12,14H2,(H,23,25)
• InChIKey: VDVBMONFQBYKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.71061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78761053
• LogD (pH = 7.4): 0.8469341
• Log P: 0.84775966
• 摩尔折射率: 102.9726 cm^3
• 极化性: 39.07612 Å^3
• 极化表面积: 71.53 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: 1.17
• LOG S: -1.56
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4