4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase编号: 390178
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C(=O)(c1ccc(N2CCC(CC2)NCCC2=CCCCC2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCC1=CCCCC1)C
• InChI: InChI=1S/C22H33N3O/c1-24(2)22(26)19-8-10-21(11-9-19)25-16-13-20(14-17-25)23-15-12-18-6-4-3-5-7-18/h6,8-11,20,23H,3-5,7,12-17H2,1-2H3
• InChIKey: AEQRDIKTCKXASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC传统名: 4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• 别名: 4-(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-1-piperidinyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13638696
• LogD (pH = 7.4): 0.24057388
• Log P: 3.098359
• 摩尔折射率: 110.7878 cm^3
• 极化性: 41.765137 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.49
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6