3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea

• ChemBase编号: 681975
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Nc1ccc(CCN2CCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCN1CCCC1)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C18H28N4O2/c23-17-13-19-9-7-16(17)21-18(24)20-15-5-3-14(4-6-15)8-12-22-10-1-2-11-22/h3-6,16-17,19,23H,1-2,7-13H2,(H2,20,21,24)/t16-,17-/m1/s1
• InChIKey: TVCZGYZXFUQZFQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-N'-[4-(2-pyrrolidin-1-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.680758
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -5.8650327
• LogD (pH = 7.4): -3.453051
• Log P: 0.69040567
• 摩尔折射率: 96.5866 cm^3
• 极化性: 36.89457 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.71
• LOG S: -2.23
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5