1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 740694
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)CN2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)c2c(OCC1)cccc2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C22H33N3O4/c26-12-3-4-18-16-23(8-7-19(18)24-9-13-28-14-10-24)17-22(27)25-11-15-29-21-6-2-1-5-20(21)25/h1-2,5-6,18-19,26H,3-4,7-17H2/t18-,19+/m1/s1
• InChIKey: SRPMPOGRBOBUNE-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 3-{(3R*,4S*)-1-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.707193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9086075
• LogD (pH = 7.4): -0.69455385
• Log P: 0.37741247
• 摩尔折射率: 112.0328 cm^3
• 极化性: 43.852627 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.36
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6