1-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 751888
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2ncc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)CNC(=O)NC(C)C
• InChI: InChI=1S/C18H30N4O/c1-4-15-7-8-17(19-10-15)13-22-9-5-6-16(12-22)11-20-18(23)21-14(2)3/h7-8,10,14,16H,4-6,9,11-13H2,1-3H3,(H2,20,21,23)
• InChIKey: HSCFNWCZHRWLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-isopropylurea
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 15.008157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0722025
• LogD (pH = 7.4): 1.5696225
• Log P: 1.9321275
• 摩尔折射率: 93.8494 cm^3
• 极化性: 36.431988 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 1.62
• LOG S: -1.61
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6