(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidin-3-ol

• ChemBase编号: 393860
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: N1(C(=O)c2cc3c(N(CCO3)C)cc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C22H24N2O5/c1-23-8-9-27-20-11-15(2-4-17(20)23)22(26)24-7-6-16(18(25)12-24)14-3-5-19-21(10-14)29-13-28-19/h2-5,10-11,16,18,25H,6-9,12-13H2,1H3/t16-,18+/m0/s1
• InChIKey: CHTFSGHITVAMEK-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.467731
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9475557
• LogD (pH = 7.4): 1.9475586
• Log P: 1.9475586
• 摩尔折射率: 107.6896 cm^3
• 极化性: 40.95905 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.16
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 2