1-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 445169
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cc(c(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)CNC(=O)NC(C)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)20-18(23)19-10-15-5-4-8-21(12-15)11-14-6-7-17(24-3)16(22)9-14/h6-7,9,13,15,22H,4-5,8,10-12H2,1-3H3,(H2,19,20,23)
• InChIKey: JBHZXHWMMDKDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-isopropylurea
• 别名: N-{[1-(3-hydroxy-4-methoxybenzyl)piperidin-3-yl]methyl}-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 9.870384
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.78312165
• LogD (pH = 7.4): 0.9725203
• Log P: 1.5438417
• 摩尔折射率: 95.3304 cm^3
• 极化性: 36.849777 Å^3
• 极化表面积: 73.83 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: 1.09
• LOG S: -2.58
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6