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

• ChemBase编号: 701511
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(c3ccccc3)cc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H29N5O2/c30-15-5-13-25-24(31)23-18-29(27-26-23)22-8-4-14-28(17-22)16-19-9-11-21(12-10-19)20-6-2-1-3-7-20/h1-3,6-7,9-12,18,22,30H,4-5,8,13-17H2,(H,25,31)
• InChIKey: CMZPWKKCPGIPNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16288999
• LogD (pH = 7.4): 1.5896288
• Log P: 2.706162
• 摩尔折射率: 133.0583 cm^3
• 极化性: 47.553 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: 3.95
• LOG S: -5.04
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8