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

• ChemBase编号: 370632
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: n1n(ccc1C)CCC(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCn1ccc(n1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H33FN4O/c1-3-27(23(29)11-15-28-14-9-19(2)25-28)18-21-7-5-12-26(17-21)13-10-20-6-4-8-22(24)16-20/h4,6,8-9,14,16,21H,3,5,7,10-13,15,17-18H2,1-2H3
• InChIKey: ZFSORIYNMUYVHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.045975596
• LogD (pH = 7.4): 1.679692
• Log P: 2.9294894
• 摩尔折射率: 126.4554 cm^3
• 极化性: 44.01227 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.39
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8