1-(4-{4-[(cyclohex-1-en-1-ylmethyl)amino]piperidin-1-yl}phenyl)-3-methylimidazolidin-2-one

• ChemBase编号: 782101
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(NCC3=CCCCC3)CC2)cc1
• Canonical SMILES: O=C1N(C)CCN1c1ccc(cc1)N1CCC(CC1)NCC1=CCCCC1
• InChI: InChI=1S/C22H32N4O/c1-24-15-16-26(22(24)27)21-9-7-20(8-10-21)25-13-11-19(12-14-25)23-17-18-5-3-2-4-6-18/h5,7-10,19,23H,2-4,6,11-17H2,1H3
• InChIKey: IXXWKXCPUHSUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(cyclohex-1-en-1-ylmethyl)amino]piperidin-1-yl}phenyl)-3-methylimidazolidin-2-one
• IUPAC传统名: 1-(4-{4-[(cyclohex-1-en-1-ylmethyl)amino]piperidin-1-yl}phenyl)-3-methylimidazolidin-2-one
• 别名: 1-(4-{4-[(1-cyclohexen-1-ylmethyl)amino]-1-piperidinyl}phenyl)-3-methyl-2-imidazolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6611113
• LogD (pH = 7.4): 0.123544745
• Log P: 2.5557635
• 摩尔折射率: 111.641 cm^3
• 极化性: 42.36658 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.54
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5