ethyl 1-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidine-3-carboxylate

• ChemBase编号: 842577
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H26N6O3/c1-2-25-16(24)13-6-5-9-21(10-13)15(23)12-22-14(17-18-19-22)11-20-7-3-4-8-20/h13H,2-12H2,1H3
• InChIKey: HILJCVUCKTXMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2728895
• LogD (pH = 7.4): -0.41292295
• Log P: -0.37681466
• 摩尔折射率: 104.3911 cm^3
• 极化性: 35.147995 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.88
• LOG S: -0.52
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5