N-(3-methoxyphenyl)-3-{1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide

• ChemBase编号: 766860
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1)C)CCN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)CCn1cnnc1C
• InChI: InChI=1S/C20H29N5O2/c1-16-23-21-15-25(16)13-12-24-10-8-17(9-11-24)6-7-20(26)22-18-4-3-5-19(14-18)27-2/h3-5,14-15,17H,6-13H2,1-2H3,(H,22,26)
• InChIKey: ULSNOXIJYVABHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-{1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-{1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide
• 别名: N-(3-methoxyphenyl)-3-{1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.785162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.979623
• LogD (pH = 7.4): -0.4061527
• Log P: 1.2426208
• 摩尔折射率: 108.884 cm^3
• 极化性: 40.4724 Å^3
• 极化表面积: 72.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 72.28 Å^2