3-[(3R,4S)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 766529
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1(C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)Cc1cc2c(cc1C)OCCO2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C22H34N2O4/c1-17-13-21-22(28-12-11-27-21)14-19(17)16-23-5-4-20(18(15-23)3-2-8-25)24-6-9-26-10-7-24/h13-14,18,20,25H,2-12,15-16H2,1H3/t18-,20+/m1/s1
• InChIKey: XAJSXOQNAUVCKE-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5930152
• LogD (pH = 7.4): -0.15494117
• Log P: 1.6812844
• 摩尔折射率: 110.672 cm^3
• 极化性: 43.24519 Å^3
• 极化表面积: 54.4 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: 1.37
• LOG S: -2.21
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6