N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 435777
• 分子式: C26H34FN3O2
• 平均质量: 439.5654632
• 单一同位素质量: 439.26350556
• SMILES: N(C(=O)CCc1ccncc1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CCc1ccncc1
• InChI: InChI=1S/C26H34FN3O2/c27-25-6-2-1-4-23(25)19-29-15-11-22(12-16-29)18-30(20-24-5-3-17-32-24)26(31)8-7-21-9-13-28-14-10-21/h1-2,4,6,9-10,13-14,22,24H,3,5,7-8,11-12,15-20H2
• InChIKey: UKSDUTOMZOHPPD-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)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(pyridin-4-yl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-(4-pyridinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6451491
• LogD (pH = 7.4): 2.5265586
• Log P: 3.2514708
• 摩尔折射率: 124.7781 cm^3
• 极化性: 48.26282 Å^3
• 极化表面积: 45.67 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: 3.36
• LOG S: -3.59
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9