4-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 337246
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: C(=O)(NCc1ncccc1)c1ccc(OC2CCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)cc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C28H35N3O2/c1-21(2)23-8-6-22(7-9-23)20-31-17-14-27(15-18-31)33-26-12-10-24(11-13-26)28(32)30-19-25-5-3-4-16-29-25/h3-6,10-13,16,23,27H,1,7-9,14-15,17-20H2,2H3,(H,30,32)/t23-/m1/s1
• InChIKey: GJVCMSOXDPWGPO-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-[(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)oxy]-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.896722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90055436
• LogD (pH = 7.4): 2.6154072
• Log P: 3.962588
• 摩尔折射率: 133.8746 cm^3
• 极化性: 51.59895 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.6
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8