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

• ChemBase编号: 352197
• 分子式: C23H33FN2O2
• 平均质量: 388.5187232
• 单一同位素质量: 388.25260653
• SMILES: C1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)(CC1)C
• Canonical SMILES: O=C(C1(C)CC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H33FN2O2/c1-23(10-11-23)22(27)26(17-20-6-4-14-28-20)15-18-8-12-25(13-9-18)16-19-5-2-3-7-21(19)24/h2-3,5,7,18,20H,4,6,8-17H2,1H3
• InChIKey: LEKCZYKHAJCTAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0362868
• LogD (pH = 7.4): 2.802874
• Log P: 3.5260453
• 摩尔折射率: 109.5123 cm^3
• 极化性: 42.525703 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: 3.64
• LOG S: -2.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7