3-[(3R,4S)-1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 504458
• 分子式: C17H27ClN4O3
• 平均质量: 370.87428
• 单一同位素质量: 370.17716842
• SMILES: n1n(cc(c1)Cl)CCN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)CCn1ncc(c1)Cl
• InChI: InChI=1S/C17H27ClN4O3/c18-15-11-19-22(13-15)6-5-20-4-3-16(21-7-9-25-10-8-21)14(12-20)1-2-17(23)24/h11,13-14,16H,1-10,12H2,(H,23,24)/t14-,16+/m1/s1
• InChIKey: RPMFBKMZXAIMTC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8777747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6906624
• LogD (pH = 7.4): -1.8917546
• Log P: -1.9138732
• 摩尔折射率: 107.5947 cm^3
• 极化性: 37.600384 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.05
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7