1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 694944
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)CCc2c[nH]nc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C17H28N4O3/c22-13-16-7-15(10-20-3-5-24-6-4-20)11-21(12-16)17(23)2-1-14-8-18-19-9-14/h8-9,15-16,22H,1-7,10-13H2,(H,18,19)/t15-,16-/m1/s1
• InChIKey: MFTZPRSQHYTJBE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: {(3R*,5R*)-5-(4-morpholinylmethyl)-1-[3-(1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.278265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4950352
• LogD (pH = 7.4): -0.96297854
• Log P: -0.7195296
• 摩尔折射率: 92.8159 cm^3
• 极化性: 35.53459 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.12
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6