N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 651496
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)n(ncc1)C
• Canonical SMILES: CCN(C(=O)c1ccnn1C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H32N4O2/c1-4-26(22(27)21-10-12-23-24(21)2)17-19-8-6-13-25(16-19)14-11-18-7-5-9-20(15-18)28-3/h5,7,9-10,12,15,19H,4,6,8,11,13-14,16-17H2,1-3H3
• InChIKey: JRQCIYQSOJHOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-methylpyrazole-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78165096
• LogD (pH = 7.4): 0.8595384
• Log P: 2.360334
• 摩尔折射率: 124.4604 cm^3
• 极化性: 42.984657 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.17
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6