N-(3-hydroxypropyl)-1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 770284
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(c2ccccc2)cc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H29N5O2/c30-16-4-13-25-24(31)23-18-29(27-26-23)22-11-14-28(15-12-22)17-19-7-9-21(10-8-19)20-5-2-1-3-6-20/h1-3,5-10,18,22,30H,4,11-17H2,(H,25,31)
• InChIKey: KAUGJJCPZNNZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(4-biphenylylmethyl)-4-piperidinyl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8108435
• LogD (pH = 7.4): 0.87890196
• Log P: 2.248759
• 摩尔折射率: 133.2791 cm^3
• 极化性: 47.553055 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.03
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8