4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(3-methylpiperidine-3-carbonyl)piperidine

• ChemBase编号: 546131
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1nc(cn1CC1CCN(C(=O)C2(CNCCC2)C)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)C1(C)CCCNC1
• InChI: InChI=1S/C17H29N5O2/c1-17(6-3-7-18-13-17)16(23)21-8-4-14(5-9-21)10-22-11-15(12-24-2)19-20-22/h11,14,18H,3-10,12-13H2,1-2H3
• InChIKey: HOEMRPYGNNXOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(3-methylpiperidine-3-carbonyl)piperidine
• IUPAC传统名: 4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}-1-(3-methylpiperidine-3-carbonyl)piperidine
• 别名: 4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(3-methyl-3-piperidinyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6948211
• LogD (pH = 7.4): -1.7994813
• Log P: 0.5072795
• 摩尔折射率: 103.6822 cm^3
• 极化性: 35.789497 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5