3-[(3R,4S)-1-(isoquinoline-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 716444
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C22H29N3O3/c26-12-2-4-18-16-25(9-7-21(18)24-10-13-28-14-11-24)22(27)20-5-1-3-17-15-23-8-6-19(17)20/h1,3,5-6,8,15,18,21,26H,2,4,7,9-14,16H2/t18-,21+/m1/s1
• InChIKey: VCKMBTDQGIVYDF-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(isoquinoline-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(isoquinoline-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(isoquinolin-5-ylcarbonyl)-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): -1.3698344
• LogD (pH = 7.4): 0.33671248
• Log P: 0.7831305
• 摩尔折射率: 109.2958 cm^3
• 极化性: 43.252163 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -3.02
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5