1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 656105
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(n(ccn1)CC)CN(C(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C22H35N5O2/c1-3-25-14-10-23-20(25)16-24(2)21(28)18-5-4-11-27(15-18)19-8-12-26(13-9-19)22(29)17-6-7-17/h10,14,17-19H,3-9,11-13,15-16H2,1-2H3
• InChIKey: PGAOFVGHVHPTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylpiperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.494381
• LogD (pH = 7.4): -1.8120359
• Log P: 0.35274735
• 摩尔折射率: 113.4928 cm^3
• 极化性: 43.81494 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.63
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6