3-[(3R,4S)-4-(morpholin-4-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 383103
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(sc(cc1)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)c1n[nH]cc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C20H30N4O2S/c25-11-1-2-16-14-23(8-6-19(16)24-9-12-26-13-10-24)15-17-3-4-20(27-17)18-5-7-21-22-18/h3-5,7,16,19,25H,1-2,6,8-15H2,(H,21,22)/t16-,19+/m1/s1
• InChIKey: JHENBFTXRVHWPB-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-4-morpholin-4-yl-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.379509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.402687
• LogD (pH = 7.4): -0.17968102
• Log P: 1.9015777
• 摩尔折射率: 109.799 cm^3
• 极化性: 43.59836 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 1.08
• LOG S: -1.96
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7