3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-[3-(3-methoxyphenyl)phenyl]urea

• ChemBase编号: 773257
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Nc1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C19H23N3O3/c1-25-16-7-3-5-14(11-16)13-4-2-6-15(10-13)21-19(24)22-17-8-9-20-12-18(17)23/h2-7,10-11,17-18,20,23H,8-9,12H2,1H3,(H2,21,22,24)/t17-,18-/m1/s1
• InChIKey: HSFAAKDDWOXLEB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-[3-(3-methoxyphenyl)phenyl]urea
• IUPAC传统名: 3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-[3-(3-methoxyphenyl)phenyl]urea
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-N'-(3'-methoxybiphenyl-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.337433
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.613137
• LogD (pH = 7.4): -0.44363534
• Log P: 1.5441043
• 摩尔折射率: 97.3473 cm^3
• 极化性: 38.59091 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.74
• LOG S: -3.17
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4