1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(naphthalen-2-yl)ethan-1-one

• ChemBase编号: 657337
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(=O)Cc2cc3c(cc2)cccc3)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H32N2O3/c27-13-3-6-22-18-26(10-9-23(22)25-11-14-29-15-12-25)24(28)17-19-7-8-20-4-1-2-5-21(20)16-19/h1-2,4-5,7-8,16,22-23,27H,3,6,9-15,17-18H2/t22-,23+/m1/s1
• InChIKey: MHFJUFVYVVBZTL-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(naphthalen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(naphthalen-2-yl)ethanone
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(2-naphthylacetyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18554272
• LogD (pH = 7.4): 1.5153189
• Log P: 1.9809684
• 摩尔折射率: 115.5041 cm^3
• 极化性: 46.216965 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.94
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6