3-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 820395
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N(C(=O)c1cc(OC)ccc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H36N2O3/c1-21-7-3-4-8-24(21)19-28-14-12-22(13-15-28)18-29(20-26-11-6-16-32-26)27(30)23-9-5-10-25(17-23)31-2/h3-5,7-10,17,22,26H,6,11-16,18-20H2,1-2H3
• InChIKey: UWMSOQXLAYIMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-methoxy-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96500325
• LogD (pH = 7.4): 2.4492567
• Log P: 4.2574573
• 摩尔折射率: 129.5706 cm^3
• 极化性: 49.899563 Å^3
• 极化表面积: 42.01 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: 4.61
• LOG S: -3.88
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7