methyl[(1-{[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 366316
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1nc(cn1CC1CCN(C(=O)C2Cc3c(CC2)cccc3)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5O/c1-22-13-20-15-26(24-23-20)14-16-8-10-25(11-9-16)21(27)19-7-6-17-4-2-3-5-18(17)12-19/h2-5,15-16,19,22H,6-14H2,1H3
• InChIKey: ITVUIBXBQUSJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-{[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-{[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]amine
• 别名: N-methyl-1-(1-{[1-(1,2,3,4-tetrahydronaphthalen-2-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22423889
• LogD (pH = 7.4): 1.5099989
• Log P: 2.245942
• 摩尔折射率: 117.7209 cm^3
• 极化性: 40.98411 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5