N-methyl-4-(4-methylphenoxy)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 859213
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)25-14-22-23-18(25)13-24(4)19(26)20(9-11-21-12-10-20)27-17-7-5-16(3)6-8-17/h5-8,14-15,21H,9-13H2,1-4H3
• InChIKey: SNFDFPYLAZPPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylphenoxy)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1521997
• LogD (pH = 7.4): -1.1413163
• Log P: 1.035071
• 摩尔折射率: 106.6335 cm^3
• 极化性: 40.48225 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.28
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6