1-(3-methoxyphenyl)-4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one

• ChemBase编号: 313386
• 分子式: C19H25N7O3
• 平均质量: 399.4469
• 单一同位素质量: 399.2018877
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H25N7O3/c1-29-16-6-4-5-15(11-16)25-10-9-24(13-19(25)28)18(27)14-26-17(20-21-22-26)12-23-7-2-3-8-23/h4-6,11H,2-3,7-10,12-14H2,1H3
• InChIKey: YQLSVSNXYYRWHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.295991
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5574543
• LogD (pH = 7.4): -0.69748795
• Log P: -0.6613797
• 摩尔折射率: 118.6175 cm^3
• 极化性: 40.305496 Å^3
• 极化表面积: 96.69 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: 8
• 质子供体: 0
• Log P: 1.99
• LOG S: -0.15
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5