N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide

• ChemBase编号: 620462
• 分子式: C24H35FN2O2
• 平均质量: 402.5453032
• 单一同位素质量: 402.26825659
• SMILES: N(C(=O)C1CCCC1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(C1CCCC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H35FN2O2/c25-23-10-4-3-8-21(23)17-26-13-11-19(12-14-26)16-27(18-22-9-5-15-29-22)24(28)20-6-1-2-7-20/h3-4,8,10,19-20,22H,1-2,5-7,9,11-18H2
• InChIKey: RDEVDEVLDBDFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3694103
• LogD (pH = 7.4): 3.135997
• Log P: 3.8591683
• 摩尔折射率: 114.2133 cm^3
• 极化性: 44.365578 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7