[(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]urea

• ChemBase编号: 417014
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: NC(=O)NCc1nnn(c1)C1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN6O/c17-13-3-1-2-12(8-13)10-22-6-4-15(5-7-22)23-11-14(20-21-23)9-19-16(18)24/h1-3,8,11,15H,4-7,9-10H2,(H3,18,19,24)
• InChIKey: SNKMYQCCXFBNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC传统名: (1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methylurea
• 别名: N-({1-[1-(3-chlorobenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.699775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2747943
• LogD (pH = 7.4): 0.47015727
• Log P: 1.0680953
• 摩尔折射率: 104.2586 cm^3
• 极化性: 35.54395 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.27
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5