3-[(3R,4S)-1-(6-chloro-4-methylquinolin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 529859
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)nc2c(c(c1)C)cc(cc2)Cl
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1cc(C)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C22H30ClN3O2/c1-16-13-22(24-20-5-4-18(23)14-19(16)20)26-7-6-21(17(15-26)3-2-10-27)25-8-11-28-12-9-25/h4-5,13-14,17,21,27H,2-3,6-12,15H2,1H3/t17-,21+/m1/s1
• InChIKey: BNJLBSJVACXVEV-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(6-chloro-4-methylquinolin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(6-chloro-4-methylquinolin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(6-chloro-4-methylquinolin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1783253
• LogD (pH = 7.4): 3.169417
• Log P: 3.6909559
• 摩尔折射率: 114.6401 cm^3
• 极化性: 45.178307 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 1.65
• LOG S: -2.55
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5