N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 457524
• 分子式: C22H30FN5O
• 平均质量: 399.5049032
• 单一同位素质量: 399.24343883
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1nccnc1
• Canonical SMILES: CN(CCN(C(=O)c1cnccn1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H30FN5O/c1-26(2)12-13-28(22(29)21-14-24-9-10-25-21)16-18-6-5-11-27(15-18)17-19-7-3-4-8-20(19)23/h3-4,7-10,14,18H,5-6,11-13,15-17H2,1-2H3
• InChIKey: VYFHHQSXXXHBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6491492
• LogD (pH = 7.4): -0.13412501
• Log P: 1.636527
• 摩尔折射率: 113.2624 cm^3
• 极化性: 43.204037 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.26
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8