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

• ChemBase编号: 582247
• 分子式: C26H42FN3O
• 平均质量: 431.6295832
• 单一同位素质量: 431.3311912
• SMILES: N(C1CCN(CC1)CCC)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCCN1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H42FN3O/c1-2-13-28-16-11-24(12-17-28)30(21-25-7-5-18-31-25)19-22-9-14-29(15-10-22)20-23-6-3-4-8-26(23)27/h3-4,6,8,22,24-25H,2,5,7,9-21H2,1H3
• InChIKey: RZHBAEFXTJLHNS-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)-1-propylpiperidin-4-amine
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1-propylpiperidin-4-amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-1-propyl-N-(tetrahydro-2-furanylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.463772
• LogD (pH = 7.4): -0.62369454
• Log P: 3.8694768
• 摩尔折射率: 128.0646 cm^3
• 极化性: 49.897846 Å^3
• 极化表面积: 18.95 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: 4.51
• LOG S: -2.1
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7