2-{1-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 677717
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc(c(c(c2)C)OC)C)CC1)C(N)(C)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C20H29N5O2/c1-13-10-15(11-14(2)18(13)27-5)19(26)24-8-6-16(7-9-24)25-12-17(22-23-25)20(3,4)21/h10-12,16H,6-9,21H2,1-5H3
• InChIKey: DZKWZWUZXVIUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: (1-{1-[1-(4-methoxy-3,5-dimethylbenzoyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61270505
• LogD (pH = 7.4): 0.8670491
• Log P: 2.2060468
• 摩尔折射率: 117.4152 cm^3
• 极化性: 40.265133 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.61
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 4