7-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 415543
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C19H28N4O3/c1-22(2)17-7-8-23(12-14(17)4-3-9-24)19(26)13-5-6-15-16(10-13)21-18(25)11-20-15/h5-6,10,14,17,20,24H,3-4,7-9,11-12H2,1-2H3,(H,21,25)/t14-,17+/m1/s1
• InChIKey: PJDMVSIULQHQGD-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.867525
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8118584
• LogD (pH = 7.4): -2.8497102
• Log P: -0.35835585
• 摩尔折射率: 104.4257 cm^3
• 极化性: 38.301453 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.8
• LOG S: -2.46
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5