dimethyl({[4-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-2-yl)phenyl]methyl})amine

• ChemBase编号: 518892
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(nnn1)ccc(C(=O)N1C(c3ccc(CN(C)C)cc3)CCCC1)c2
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C20H24N6O/c1-24(2)14-15-6-8-16(9-7-15)18-5-3-4-11-25(18)20(27)17-10-12-26-19(13-17)21-22-23-26/h6-10,12-13,18H,3-5,11,14H2,1-2H3
• InChIKey: IJVGBOGOEWYESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-2-yl)phenyl]methyl})amine
• IUPAC传统名: dimethyl({[4-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-2-yl)phenyl]methyl})amine
• 别名: N,N-dimethyl-1-{4-[1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-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): -0.4800184
• LogD (pH = 7.4): 1.1502397
• Log P: 2.676928
• 摩尔折射率: 117.9901 cm^3
• 极化性: 39.485035 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.59
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4