methyl 3-[(3S,4R)-1-{[4-(diethylamino)phenyl]methyl}-4-(dimethylamino)piperidin-3-yl]propanoate

• ChemBase编号: 345027
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1ccc(N(CC)CC)cc1)N(C)C)CCC(=O)OC
• Canonical SMILES: CCN(c1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)OC)N(C)C)CC
• InChI: InChI=1S/C22H37N3O2/c1-6-25(7-2)20-11-8-18(9-12-20)16-24-15-14-21(23(3)4)19(17-24)10-13-22(26)27-5/h8-9,11-12,19,21H,6-7,10,13-17H2,1-5H3/t19-,21+/m0/s1
• InChIKey: SWPVVFGWSAMUEV-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-{[4-(diethylamino)phenyl]methyl}-4-(dimethylamino)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-{[4-(diethylamino)phenyl]methyl}-4-(dimethylamino)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-[4-(diethylamino)benzyl]-4-(dimethylamino)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5177338
• LogD (pH = 7.4): -0.2145061
• Log P: 2.9572217
• 摩尔折射率: 114.0305 cm^3
• 极化性: 44.02999 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.65
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5