N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxane-2-carboxamide

• ChemBase编号: 352330
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)C1OCCCC1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1CCCCO1)C
• InChI: InChI=1S/C21H31ClN2O2/c1-23(21(25)20-4-2-3-15-26-20)16-18-10-13-24(14-11-18)12-9-17-5-7-19(22)8-6-17/h5-8,18,20H,2-4,9-16H2,1H3
• InChIKey: XUEBKXSQYYRVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxane-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxane-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19195743
• LogD (pH = 7.4): 1.7689108
• Log P: 3.4098506
• 摩尔折射率: 107.0415 cm^3
• 极化性: 41.70261 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6