1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase编号: 573621
• 分子式: C20H35N7O
• 平均质量: 389.5382
• 单一同位素质量: 389.29030878
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H35N7O/c1-17-7-11-24(12-8-17)15-19-21-22-23-27(19)16-20(28)26-10-4-9-25(13-14-26)18-5-2-3-6-18/h17-18H,2-16H2,1H3
• InChIKey: HUTOCTAZLYSPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 1-cyclopentyl-4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.246898
• LogD (pH = 7.4): -0.7288078
• Log P: 0.8848342
• 摩尔折射率: 123.1238 cm^3
• 极化性: 42.46553 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: 2.1
• LOG S: -0.6
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5