N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxolane-3-carboxamide

• ChemBase编号: 608829
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)C1COCC1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)C1COCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-22(21(24)19-10-14-26-16-19)15-17-7-11-23(12-8-17)13-9-18-5-3-4-6-20(18)25-2/h3-6,17,19H,7-16H2,1-2H3
• InChIKey: QCQPLTDYYRTYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxolane-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxolane-3-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyltetrahydro-3-furancarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2195095
• LogD (pH = 7.4): 0.4415508
• Log P: 1.8922783
• 摩尔折射率: 104.3549 cm^3
• 极化性: 40.519855 Å^3
• 极化表面积: 42.01 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: 2.23
• LOG S: -1.75
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6