1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 743183
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)C(=O)CCCn1nnnc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCCn1cnnn1)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)14-16-8-10-17(11-9-16)18-6-3-4-13-25(18)19(26)7-5-12-24-15-20-21-22-24/h8-11,15,18H,3-7,12-14H2,1-2H3
• InChIKey: VMPWMDFFTLIJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: N,N-dimethyl-1-(4-{1-[4-(1H-tetrazol-1-yl)butanoyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5841757
• LogD (pH = 7.4): 0.046074588
• Log P: 1.5727816
• 摩尔折射率: 115.6567 cm^3
• 极化性: 39.08497 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.32
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7