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

• ChemBase编号: 480665
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)C1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C1CCOCC1)C
• InChI: InChI=1S/C21H31ClN2O2/c1-23(21(25)19-9-13-26-14-10-19)15-18-3-2-11-24(16-18)12-8-17-4-6-20(22)7-5-17/h4-7,18-19H,2-3,8-16H2,1H3
• InChIKey: VPOCVQVKLAGDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyloxane-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyloxane-4-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyltetrahydro-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): -0.2658674
• LogD (pH = 7.4): 1.2756698
• Log P: 2.9842122
• 摩尔折射率: 107.3527 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: 2.15
• LOG S: -3.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6