1-(4-chlorophenyl)-N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 617839
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2cn(nc2)CC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN4O/c1-2-27-16-18(13-25-27)15-26-11-3-4-17(14-26)12-24-21(28)22(9-10-22)19-5-7-20(23)8-6-19/h5-8,13,16-17H,2-4,9-12,14-15H2,1H3,(H,24,28)
• InChIKey: NYZRZCHSOKSAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.810096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73736614
• LogD (pH = 7.4): 2.5097907
• Log P: 3.3051517
• 摩尔折射率: 124.5975 cm^3
• 极化性: 43.72283 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.86
• LOG S: -5.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6