3-[(3R,4S)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 666368
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H31N3O4/c1-22-8-10-23(11-9-22)18-6-7-24(14-17(18)3-2-12-25)21(26)16-4-5-19-20(13-16)28-15-27-19/h4-5,13,17-18,25H,2-3,6-12,14-15H2,1H3/t17-,18+/m1/s1
• InChIKey: DTXRTXBAVZBDMF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1,3-benzodioxol-5-ylcarbonyl)-4-(4-methylpiperazin-1-yl)piperidin-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): -2.4414046
• LogD (pH = 7.4): -0.7978806
• Log P: 0.7001797
• 摩尔折射率: 107.745 cm^3
• 极化性: 41.79269 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.55
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 5