1-(oxolan-2-ylmethyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 527482
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H29N5O2/c27-21(20-16-26(24-23-20)15-19-7-4-14-28-19)22-10-13-25-11-8-18(9-12-25)17-5-2-1-3-6-17/h1-3,5-6,16,18-19H,4,7-15H2,(H,22,27)
• InChIKey: VKNKNJMJHNIIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-phenyl-1-piperidinyl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.711263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24821669
• LogD (pH = 7.4): 1.5121645
• Log P: 2.1888194
• 摩尔折射率: 119.9809 cm^3
• 极化性: 41.406906 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.5
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7