N-cyclopropyl-1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 598557
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nnn(c1)C1CCN(CC1)CCC(c1ccccc1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)CCC(c1ccccc1)C)NC1CC1
• InChI: InChI=1S/C21H29N5O/c1-16(17-5-3-2-4-6-17)9-12-25-13-10-19(11-14-25)26-15-20(23-24-26)21(27)22-18-7-8-18/h2-6,15-16,18-19H,7-14H2,1H3,(H,22,27)
• InChIKey: RBCFNXYRDCYQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3-phenylbutyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(3-phenylbutyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.837635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6303863
• LogD (pH = 7.4): 0.7517822
• Log P: 2.7174895
• 摩尔折射率: 118.101 cm^3
• 极化性: 40.70685 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7