1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 406164
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(cn(nc1)C)CN1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H35N5O/c1-27-18-21(17-26-27)19-28-13-10-23(11-14-28)29-15-8-22(9-16-29)24(30)25-12-7-20-5-3-2-4-6-20/h2-6,17-18,22-23H,7-16,19H2,1H3,(H,25,30)
• InChIKey: YXJVLKYKRQPXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.009195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5556805
• LogD (pH = 7.4): -0.57151186
• Log P: 1.8722872
• 摩尔折射率: 133.4236 cm^3
• 极化性: 47.08135 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -3.52
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7