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

• ChemBase编号: 664138
• 分子式: C25H38N2O2
• 平均质量: 398.58142
• 单一同位素质量: 398.29332847
• SMILES: N(C(=O)C1CCCC1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCCC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H38N2O2/c1-20-7-2-3-10-23(20)18-26-14-12-21(13-15-26)17-27(19-24-11-6-16-29-24)25(28)22-8-4-5-9-22/h2-3,7,10,21-22,24H,4-6,8-9,11-19H2,1H3
• InChIKey: ZQVFLQPMYHSQDJ-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)cyclopentanecarboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9374314
• LogD (pH = 7.4): 2.4216871
• Log P: 4.229888
• 摩尔折射率: 119.0381 cm^3
• 极化性: 46.48987 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7