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

• ChemBase编号: 345266
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)CCc1nccnc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCc1cnccn1)C
• InChI: InChI=1S/C22H29ClN4O/c1-26(22(28)9-8-21-15-24-11-12-25-21)16-19-3-2-13-27(17-19)14-10-18-4-6-20(23)7-5-18/h4-7,11-12,15,19H,2-3,8-10,13-14,16-17H2,1H3
• InChIKey: RVRVIUKWVLUGBY-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-methyl-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96939754
• LogD (pH = 7.4): 0.57214344
• Log P: 2.280686
• 摩尔折射率: 113.1873 cm^3
• 极化性: 44.013916 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.66
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8