N-cyclopropyl-1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 717444
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(c(cc2)OC)cccc3)CC1)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C23H27N5O2/c1-30-22-9-6-16(19-4-2-3-5-20(19)22)14-27-12-10-18(11-13-27)28-15-21(25-26-28)23(29)24-17-7-8-17/h2-6,9,15,17-18H,7-8,10-14H2,1H3,(H,24,29)
• InChIKey: UFLHTZPEKRNJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{1-[(4-methoxy-1-naphthyl)methyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62087286
• LogD (pH = 7.4): 1.014589
• Log P: 2.529046
• 摩尔折射率: 127.1098 cm^3
• 极化性: 45.278194 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.79
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5