3-(2-cyclopropylphenyl)-1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 570949
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Nc1ccccc1C1CC1
• InChI: InChI=1S/C18H27N3O2/c22-13-14-4-3-10-21(12-14)11-9-19-18(23)20-17-6-2-1-5-16(17)15-7-8-15/h1-2,5-6,14-15,22H,3-4,7-13H2,(H2,19,20,23)
• InChIKey: RUDLHBIMNLZRPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclopropylphenyl)-1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• IUPAC传统名: 3-(2-cyclopropylphenyl)-1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• 别名: N-(2-cyclopropylphenyl)-N'-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.588732
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.95199376
• LogD (pH = 7.4): 0.8216823
• Log P: 1.7212316
• 摩尔折射率: 93.3456 cm^3
• 极化性: 35.36792 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.36
• LOG S: -3.53
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6