4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidine

• ChemBase编号: 440509
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C27H38N2O3/c1-20(2)22-8-6-21(7-9-22)19-28-16-12-23(13-17-28)32-26-18-24(31-3)10-11-25(26)27(30)29-14-4-5-15-29/h6,10-11,18,22-23H,1,4-5,7-9,12-17,19H2,2-3H3/t22-/m1/s1
• InChIKey: CIXVZYOFCZIULW-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidine
• 别名: 1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8602728
• LogD (pH = 7.4): 2.5809216
• Log P: 3.846118
• 摩尔折射率: 130.842 cm^3
• 极化性: 50.206818 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.71
• LOG S: -5.43
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6