1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 709976
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)CCc2ccncc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C17H27N3O2/c1-19(2)10-15-9-16(13-21)12-20(11-15)17(22)4-3-14-5-7-18-8-6-14/h5-8,15-16,21H,3-4,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: PEVORHGBMFVWKF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: [(3R*,5R*)-5-[(dimethylamino)methyl]-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.523564
• LogD (pH = 7.4): -2.1205184
• Log P: -0.0228856
• 摩尔折射率: 87.8971 cm^3
• 极化性: 34.151073 Å^3
• 极化表面积: 56.67 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: -0.19
• LOG S: -0.52
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6