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

• ChemBase编号: 746468
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc(cc(c2)C)C)CCC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCCN(C1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H27N5O/c1-14-7-15(2)9-17(8-14)19(25)23-6-4-5-16(11-23)12-24-13-18(10-20-3)21-22-24/h7-9,13,16,20H,4-6,10-12H2,1-3H3
• InChIKey: NGBZPICQHKGDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(3,5-dimethylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{[1-(3,5-dimethylbenzoyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: 1-(1-{[1-(3,5-dimethylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17323327
• LogD (pH = 7.4): 1.5610038
• Log P: 2.296926
• 摩尔折射率: 111.2386 cm^3
• 极化性: 37.740246 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5