4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 789921
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(CC1)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCC1=CCCCC1)NCc1cccnc1
• InChI: InChI=1S/C26H34N4O/c31-26(29-20-22-7-4-15-27-19-22)23-8-10-25(11-9-23)30-17-13-24(14-18-30)28-16-12-21-5-2-1-3-6-21/h4-5,7-11,15,19,24,28H,1-3,6,12-14,16-18,20H2,(H,29,31)
• InChIKey: SVQRUOSQARNXQJ-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-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.607463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07419761
• LogD (pH = 7.4): 0.52268493
• Log P: 3.3814836
• 摩尔折射率: 128.3468 cm^3
• 极化性: 48.618782 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.74
• LOG S: -6.14
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8