3-({4-[1-(1-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 458319
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4cnccc4)CC3)CC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-23-19(4-9-22-23)20(26)25-12-7-18(15-25)17-5-10-24(11-6-17)14-16-3-2-8-21-13-16/h2-4,8-9,13,17-18H,5-7,10-12,14-15H2,1H3
• InChIKey: IZZDJAKABUBCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(1-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[1-(2-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0909863
• LogD (pH = 7.4): -0.36194134
• Log P: 0.87136185
• 摩尔折射率: 113.8535 cm^3
• 极化性: 38.914375 Å^3
• 极化表面积: 54.26 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: 0.74
• LOG S: -2.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4