3-cyclopentyl-1-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]urea

• ChemBase编号: 663792
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C(=O)(NC1CCCC1)NCC1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CNC(=O)NC1CCCC1
• InChI: InChI=1S/C18H29N3O3/c22-13-17-8-7-16(24-17)12-21-9-3-4-14(11-21)10-19-18(23)20-15-5-1-2-6-15/h7-8,14-15,22H,1-6,9-13H2,(H2,19,20,23)
• InChIKey: XKYVXZMJAYCEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]urea
• IUPAC传统名: 3-cyclopentyl-1-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]urea
• 别名: N-cyclopentyl-N'-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}piperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.682933
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6758728
• LogD (pH = 7.4): 0.097101696
• Log P: 0.90455484
• 摩尔折射率: 93.2164 cm^3
• 极化性: 36.015297 Å^3
• 极化表面积: 77.74 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: 4
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.26
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 6