3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 506897
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C19H29N3O3/c1-2-22(17-13-25-14-18(17)23)19(24)20-16-9-5-4-8-15(16)12-21-10-6-3-7-11-21/h4-5,8-9,17-18,23H,2-3,6-7,10-14H2,1H3,(H,20,24)/t17-,18-/m0/s1
• InChIKey: HRIMAIOSTSPEMN-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.850227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.113297
• LogD (pH = 7.4): 0.6509595
• Log P: 1.6842653
• 摩尔折射率: 99.5316 cm^3
• 极化性: 37.980804 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 1.14
• LOG S: -2.71
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5