methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]propanoate

• ChemBase编号: 860832
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: c12c(OCO2)cc(cc1OC)CN1C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C20H30N2O5/c1-21(2)16-7-8-22(12-15(16)5-6-19(23)25-4)11-14-9-17(24-3)20-18(10-14)26-13-27-20/h9-10,15-16H,5-8,11-13H2,1-4H3/t15-,16+/m0/s1
• InChIKey: PCWOSWUBTTYEAX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-4-(dimethylamino)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9321973
• LogD (pH = 7.4): -1.2887622
• Log P: 1.601124
• 摩尔折射率: 102.3348 cm^3
• 极化性: 40.51085 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.42
• LOG S: -0.35
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5