N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 475105
• 分子式: C26H40N2O2
• 平均质量: 412.608
• 单一同位素质量: 412.30897853
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)C1CCOCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C1CCOCC1
• InChI: InChI=1S/C26H40N2O2/c1-21-6-2-3-7-23(21)12-17-27-15-10-22(11-16-27)20-28(25-8-4-5-9-25)26(29)24-13-18-30-19-14-24/h2-3,6-7,22,24-25H,4-5,8-20H2,1H3
• InChIKey: DUABTKIAMKYDQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8870531
• LogD (pH = 7.4): 2.3259678
• Log P: 4.206734
• 摩尔折射率: 124.1011 cm^3
• 极化性: 48.258305 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: 3.52
• LOG S: -3.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7