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

• ChemBase编号: 528093
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(ccc2)cccc3)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccc2c1cccc2)NC1CC1
• InChI: InChI=1S/C22H25N5O/c28-22(23-18-8-9-18)21-15-27(25-24-21)19-10-12-26(13-11-19)14-17-6-3-5-16-4-1-2-7-20(16)17/h1-7,15,18-19H,8-14H2,(H,23,28)
• InChIKey: WHPUOOFPWIXDOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.837119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59797096
• LogD (pH = 7.4): 0.89785165
• Log P: 2.6867173
• 摩尔折射率: 120.6466 cm^3
• 极化性: 42.76746 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: 3.68
• LOG S: -4.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5