N-[(1-benzylpiperidin-4-yl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 514298
• 分子式: C27H29N5O
• 平均质量: 439.55206
• 单一同位素质量: 439.23721057
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H29N5O/c33-27(28-17-21-13-15-31(16-14-21)18-22-7-2-1-3-8-22)26-20-32(30-29-26)19-24-11-6-10-23-9-4-5-12-25(23)24/h1-12,20-21H,13-19H2,(H,28,33)
• InChIKey: SQPTXWGUPQHWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.7020583
• Log P: 4.4062266
• 摩尔折射率: 142.866 cm^3
• 极化性: 51.278473 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
• Acid pKa: 11.7203455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1581523

Provided by Chembridge

• Log P: 4.13
• LOG S: -5.66
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1