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

• ChemBase编号: 405954
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(OC)ccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)20-19(25)18-13-24(22-21-18)16-7-9-23(10-8-16)12-15-5-4-6-17(11-15)26-3/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H,20,25)
• InChIKey: JSWCSLBJHPZLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-[1-(3-methoxybenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8589375
• LogD (pH = 7.4): 0.91344625
• Log P: 1.8473877
• 摩尔折射率: 112.6158 cm^3
• 极化性: 38.51046 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: 1.31
• LOG S: -3.58
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4