methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 385571
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(n[nH]c2c1CCCC2)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H31N5/c1-16-7-8-20(23-13-16)21(9-11-22-12-10-21)15-26(2)14-19-17-5-3-4-6-18(17)24-25-19/h7-8,13,22H,3-6,9-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: VRTGMFVBQSGYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: N-methyl-1-[4-(5-methylpyridin-2-yl)piperidin-4-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6761985
• LogD (pH = 7.4): -0.20714395
• Log P: 2.8144095
• 摩尔折射率: 107.2594 cm^3
• 极化性: 41.06311 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 1.98
• LOG S: -2.46
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5