1-[4-(benzyloxy)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 559598
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H28N6O2/c27-20(15-26-19(21-22-23-26)14-24-10-4-5-11-24)25-12-8-18(9-13-25)28-16-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2
• InChIKey: ASAOXRMMRLWAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-(benzyloxy)-1-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.31895038
• LogD (pH = 7.4): 0.54101616
• Log P: 0.5771244
• 摩尔折射率: 119.7336 cm^3
• 极化性: 40.90639 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.49
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7