1-[3-(2-methoxyethoxy)phenyl]-3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 429743
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCCC2)COC1)Nc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C19H29N3O4/c1-24-10-11-26-16-7-5-6-15(12-16)20-19(23)21-17-13-25-14-18(17)22-8-3-2-4-9-22/h5-7,12,17-18H,2-4,8-11,13-14H2,1H3,(H2,20,21,23)/t17-,18-/m0/s1
• InChIKey: RPTOAJQWMDDAHF-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyethoxy)phenyl]-3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-[3-(2-methoxyethoxy)phenyl]-3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea
• 别名: N-[3-(2-methoxyethoxy)phenyl]-N'-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.113775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.66900796
• LogD (pH = 7.4): 1.07449
• Log P: 1.6664842
• 摩尔折射率: 100.5771 cm^3
• 极化性: 38.748283 Å^3
• 极化表面积: 72.06 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: 2.8
• LOG S: -4.24
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 7