4-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 682677
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(cn(nc1)C)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H27N5O2/c1-27-16-18(14-26-27)17-28-12-9-22(10-13-28)30-21-7-5-19(6-8-21)23(29)25-15-20-4-2-3-11-24-20/h2-8,11,14,16,22H,9-10,12-13,15,17H2,1H3,(H,25,29)
• InChIKey: AVXMYFDWNNSDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.896722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62248677
• LogD (pH = 7.4): 1.1224027
• Log P: 1.6573027
• 摩尔折射率: 127.3969 cm^3
• 极化性: 44.376644 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.74
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7