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

• ChemBase编号: 322256
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)CCC1N(Cc2c(OC)cccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: COc1ccccc1CN1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H29N5O2/c1-28-20-8-3-2-6-16(20)14-25-12-5-4-7-18(25)11-13-26-15-19(23-24-26)21(27)22-17-9-10-17/h2-3,6,8,15,17-18H,4-5,7,9-14H2,1H3,(H,22,27)
• InChIKey: RZGOGROBQUOKIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5735189
• LogD (pH = 7.4): 1.1084213
• Log P: 2.5015006
• 摩尔折射率: 119.9052 cm^3
• 极化性: 41.46411 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.92
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7