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

• ChemBase编号: 425776
• 分子式: C22H32N2O6
• 平均质量: 420.49928
• 单一同位素质量: 420.22603675
• SMILES: c12c(OCO2)cc(cc1OC)CN1C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C22H32N2O6/c1-26-19-11-16(12-20-22(19)30-15-29-20)13-23-6-5-18(24-7-9-28-10-8-24)17(14-23)3-4-21(25)27-2/h11-12,17-18H,3-10,13-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: DZGVPUVVYCGGML-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.374473
• LogD (pH = 7.4): 0.080938965
• Log P: 1.3826237
• 摩尔折射率: 111.4093 cm^3
• 极化性: 44.17677 Å^3
• 极化表面积: 69.7 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: 8
• 质子供体: 0
• Log P: 1.49
• LOG S: -0.02
• 极化表面积: 69.7 Å^2
• 可自由旋转的化学键: 6