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

• ChemBase编号: 604936
• 分子式: C25H38FN5O
• 平均质量: 443.6005232
• 单一同位素质量: 443.30603908
• SMILES: n1(nc(cc1C)C)CCC(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCn1nc(cc1C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H38FN5O/c1-20-16-21(2)31(27-20)13-11-25(32)30(15-14-28(3)4)18-22-8-7-12-29(17-22)19-23-9-5-6-10-24(23)26/h5-6,9-10,16,22H,7-8,11-15,17-19H2,1-4H3
• InChIKey: CYHFQIBFNIRGFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8757977
• LogD (pH = 7.4): 0.65185213
• Log P: 2.502226
• 摩尔折射率: 140.1206 cm^3
• 极化性: 49.21611 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -2.78
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9