1-benzoyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 713469
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-24-19(16-25-12-6-3-7-13-25)22-23-20(24)18-11-8-14-26(15-18)21(27)17-9-4-2-5-10-17/h2,4-5,9-10,18H,3,6-8,11-16H2,1H3
• InChIKey: PAYTZLGYNTYWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-benzoyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-benzoyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41909733
• LogD (pH = 7.4): 1.7110714
• Log P: 1.8295964
• 摩尔折射率: 109.0921 cm^3
• 极化性: 40.772568 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4