N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)acetamide

• ChemBase编号: 606044
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C26H35N3O2/c1-21-5-2-3-6-24(21)19-28-14-10-23(11-15-28)18-29(20-25-7-4-16-31-25)26(30)17-22-8-12-27-13-9-22/h2-3,5-6,8-9,12-13,23,25H,4,7,10-11,14-20H2,1H3
• InChIKey: HZYKYMVJTIPTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)acetamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-2-(4-pyridinyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22815622
• LogD (pH = 7.4): 1.3677367
• Log P: 3.1776216
• 摩尔折射率: 125.0019 cm^3
• 极化性: 48.544888 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.37
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8