1-[(2,5-dimethyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)methyl]-2-methylpiperidine

• ChemBase编号: 405381
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1c(c(CN2C(C)CCCC2)cc(c1)C)C
• Canonical SMILES: Cc1cc(CN2CCc3c(C2)c[nH]n3)c(c(c1)CN1CCCCC1C)C
• InChI: InChI=1S/C22H32N4/c1-16-10-19(13-25-9-7-22-21(14-25)12-23-24-22)18(3)20(11-16)15-26-8-5-4-6-17(26)2/h10-12,17H,4-9,13-15H2,1-3H3,(H,23,24)
• InChIKey: JLKRIQWODBNSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)methyl]-2-methylpiperidine
• IUPAC传统名: 1-[(2,5-dimethyl-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)methyl]-2-methylpiperidine
• 别名: 5-{2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]benzyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.78401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0096433
• LogD (pH = 7.4): 1.734964
• Log P: 4.2481923
• 摩尔折射率: 110.8184 cm^3
• 极化性: 42.05406 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.79
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4