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

• ChemBase编号: 825103
• 分子式: C23H34FN5O
• 平均质量: 415.5473632
• 单一同位素质量: 415.27473895
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)CCn1nccc1
• Canonical SMILES: CN(CCN(C(=O)CCn1cccn1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H34FN5O/c1-26(2)15-16-28(23(30)10-14-29-13-6-11-25-29)18-20-7-5-12-27(17-20)19-21-8-3-4-9-22(21)24/h3-4,6,8-9,11,13,20H,5,7,10,12,14-19H2,1-2H3
• InChIKey: FDEDLMAMQZUPFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2038333
• LogD (pH = 7.4): 0.3209572
• Log P: 2.1712947
• 摩尔折射率: 130.3794 cm^3
• 极化性: 45.693348 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: 3.26
• LOG S: -2.43
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9