N-cyclopropyl-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 495884
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2C)OC)C)CC1)C(=O)NC1CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N5O2/c1-14-11-20(28-3)15(2)10-16(14)12-25-8-6-18(7-9-25)26-13-19(23-24-26)21(27)22-17-4-5-17/h10-11,13,17-18H,4-9,12H2,1-3H3,(H,22,27)
• InChIKey: YUCNMOSVIKTFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(4-methoxy-2,5-dimethylbenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42752972
• LogD (pH = 7.4): 1.2901838
• Log P: 2.566412
• 摩尔折射率: 120.742 cm^3
• 极化性: 41.312252 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: 1.77
• LOG S: -4.76
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5