methyl 3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propanoate

• ChemBase编号: 391725
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc2c(cc1)cccc2)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H32N2O3/c1-28-24(27)9-8-22-18-25(11-10-23(22)26-12-14-29-15-13-26)17-19-6-7-20-4-2-3-5-21(20)16-19/h2-7,16,22-23H,8-15,17-18H2,1H3/t22-,23+/m0/s1
• InChIKey: UWHMSPMKGNXEIU-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-(4-morpholinyl)-1-(2-naphthylmethyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.318762
• LogD (pH = 7.4): 0.73716503
• Log P: 2.9065382
• 摩尔折射率: 115.6294 cm^3
• 极化性: 46.691345 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6