2-[({1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 689176
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C25H25N5O2/c31-25(29-14-11-22(12-15-29)32-18-21-9-3-4-13-26-21)24-17-30(28-27-24)16-20-8-5-7-19-6-1-2-10-23(19)20/h1-10,13,17,22H,11-12,14-16,18H2
• InChIKey: QMJGOMFFXGHNML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-{[(1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9593413
• LogD (pH = 7.4): 2.967378
• Log P: 2.9674814
• 摩尔折射率: 133.29 cm^3
• 极化性: 47.664104 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -5.3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6