1-[4-(propan-2-yl)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]urea

• ChemBase编号: 586275
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(NC1CN(Cc2ncccc2)CCC1)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H28N4O/c1-16(2)17-8-10-18(11-9-17)23-21(26)24-20-7-5-13-25(15-20)14-19-6-3-4-12-22-19/h3-4,6,8-12,16,20H,5,7,13-15H2,1-2H3,(H2,23,24,26)
• InChIKey: QESZUMXSDXRCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propan-2-yl)phenyl]-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]urea
• IUPAC传统名: 1-(4-isopropylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]urea
• 别名: N-(4-isopropylphenyl)-N'-[1-(2-pyridinylmethyl)-3-piperidinyl]urea

理论计算性质

JChem

• Acid pKa: 13.87143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1522193
• LogD (pH = 7.4): 3.331732
• Log P: 3.4185774
• 摩尔折射率: 105.849 cm^3
• 极化性: 40.496037 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.1
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5