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

• ChemBase编号: 729613
• 分子式: C22H31N7O
• 平均质量: 409.52784
• 单一同位素质量: 409.25900865
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C22H31N7O/c30-22(17-29-21(23-24-25-29)16-26-9-3-4-10-26)28-13-11-27(12-14-28)20-8-7-18-5-1-2-6-19(18)15-20/h1-2,5-6,20H,3-4,7-17H2
• InChIKey: TWCIOWJPPSCITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
• 别名: 1-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8128288
• LogD (pH = 7.4): 0.7614609
• Log P: 1.2959434
• 摩尔折射率: 129.644 cm^3
• 极化性: 44.532677 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 2.43
• LOG S: -1.02
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5