1-(4-{3-[({[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 633600
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCC2=CC[C@@H](C(=C)C)CC2)cccn1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CNCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)20-8-6-19(7-9-20)15-23-16-21-5-4-10-24-22(21)26-13-11-25(12-14-26)18(3)27/h4-6,10,20,23H,1,7-9,11-16H2,2-3H3/t20-/m1/s1
• InChIKey: FKUNIIHUGNARBT-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[({[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[({[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3503924
• LogD (pH = 7.4): 1.3335692
• Log P: 2.5480561
• 摩尔折射率: 112.2062 cm^3
• 极化性: 42.676678 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.65
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6