N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 585697
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N(C(=O)C1CCOCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCOCC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H35N3O2/c1-21-5-2-3-7-25(21)20-28-13-8-22(9-14-28)18-29(19-23-6-4-12-27-17-23)26(30)24-10-15-31-16-11-24/h2-7,12,17,22,24H,8-11,13-16,18-20H2,1H3
• InChIKey: YRXONBPANMKEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2945576
• LogD (pH = 7.4): 1.2609614
• Log P: 3.0701716
• 摩尔折射率: 125.3886 cm^3
• 极化性: 48.54418 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7