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

• ChemBase编号: 731069
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nnn(c1)C1CN(Cc2c(C)cccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccccc1C)NC1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-7-2-3-8-17(16)13-25-12-6-11-19(14-25)26-15-20(23-24-26)21(27)22-18-9-4-5-10-18/h2-3,7-8,15,18-19H,4-6,9-14H2,1H3,(H,22,27)
• InChIKey: YVCIHAZWBVPMBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5714822
• LogD (pH = 7.4): 2.2921617
• Log P: 3.557202
• 摩尔折射率: 118.2188 cm^3
• 极化性: 40.704063 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5