2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 713604
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1nc(cc1C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H36N4O2/c1-5-27(24(29)18-28-20(3)14-19(2)25-28)17-22-9-7-12-26(16-22)13-11-21-8-6-10-23(15-21)30-4/h6,8,10,14-15,22H,5,7,9,11-13,16-18H2,1-4H3
• InChIKey: PVZRPUPAQUHQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55819625
• LogD (pH = 7.4): 1.0816342
• Log P: 2.5916648
• 摩尔折射率: 133.1525 cm^3
• 极化性: 46.80001 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.93
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7