methyl 1-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 728239
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C17H29N5O2/c1-21-15(11-13-6-8-18-9-7-13)19-20-16(21)12-22-10-4-3-5-14(22)17(23)24-2/h13-14,18H,3-12H2,1-2H3
• InChIKey: DLNUWKUCGQQABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0874596
• LogD (pH = 7.4): -2.5418088
• Log P: 0.2340073
• 摩尔折射率: 94.1838 cm^3
• 极化性: 36.101177 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -0.85
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6