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

• ChemBase编号: 648097
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)Cn1nnnc1CN1CCCC1)C
• InChI: InChI=1S/C18H30N6O2/c1-14(2)10-16(25)15-6-5-9-23(11-15)18(26)13-24-17(19-20-21-24)12-22-7-3-4-8-22/h14-15H,3-13H2,1-2H3
• InChIKey: PDUKPJUVLBGPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-3-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(1-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-3-yl)butan-1-one
• 别名: 3-methyl-1-(1-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-3-piperidinyl)-1-butanone

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5068451
• LogD (pH = 7.4): 0.874784
• Log P: 0.8822324
• 摩尔折射率: 112.201 cm^3
• 极化性: 38.08346 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.69
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6