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

• ChemBase编号: 735990
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: C(=O)(Cc1nccnc1)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1cnccn1)C
• InChI: InChI=1S/C21H27ClN4O/c1-25(21(27)13-20-14-23-9-10-24-20)15-18-3-2-11-26(16-18)12-8-17-4-6-19(22)7-5-17/h4-7,9-10,14,18H,2-3,8,11-13,15-16H2,1H3
• InChIKey: MQAOOJBWYFFEKT-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-2-(pyrazin-2-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(pyrazin-2-yl)acetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-pyrazin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9020307
• LogD (pH = 7.4): 0.6395092
• Log P: 2.3480518
• 摩尔折射率: 108.6381 cm^3
• 极化性: 42.172085 Å^3
• 极化表面积: 49.33 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: 1.84
• LOG S: -3.59
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7