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

• ChemBase编号: 630022
• 分子式: C17H29ClN4O2
• 平均质量: 356.89076
• 单一同位素质量: 356.19790387
• SMILES: n1n(cc(c1)Cl)CCN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)CCn1ncc(c1)Cl
• InChI: InChI=1S/C17H29ClN4O2/c18-16-12-19-22(14-16)6-5-20-4-3-17(15(13-20)2-1-9-23)21-7-10-24-11-8-21/h12,14-15,17,23H,1-11,13H2/t15-,17+/m1/s1
• InChIKey: XOIKOZZBCKKTGY-WBVHZDCISA-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]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1736586
• LogD (pH = 7.4): -0.639202
• Log P: 0.763883
• 摩尔折射率: 107.858 cm^3
• 极化性: 37.665363 Å^3
• 极化表面积: 53.76 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: 1
• Log P: 1.02
• LOG S: -1.67
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7