6-fluoro-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 444460
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: C1(C(=O)N2CCC(CN3CCOCC3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C(C1CC(=O)Nc2c1cc(F)cc2)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C20H26FN3O3/c21-15-1-2-18-16(11-15)17(12-19(25)22-18)20(26)24-5-3-14(4-6-24)13-23-7-9-27-10-8-23/h1-2,11,14,17H,3-10,12-13H2,(H,22,25)
• InChIKey: MWFUNZURHXJAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5485439
• LogD (pH = 7.4): 0.19582902
• Log P: 0.79138124
• 摩尔折射率: 101.6014 cm^3
• 极化性: 38.251846 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3