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

• ChemBase编号: 619206
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(cc2)cccc3)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)cccc2)NC1CC1
• InChI: InChI=1S/C22H25N5O/c28-22(23-19-7-8-19)21-15-27(25-24-21)20-9-11-26(12-10-20)14-16-5-6-17-3-1-2-4-18(17)13-16/h1-6,13,15,19-20H,7-12,14H2,(H,23,28)
• InChIKey: GLGPEGRJSBQUSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4055127
• LogD (pH = 7.4): 1.2670661
• Log P: 2.6867173
• 摩尔折射率: 120.6466 cm^3
• 极化性: 42.766705 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: -5.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5