2-cyclopentyl-N-(3-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 480171
• 分子式: C28H42N4O3
• 平均质量: 482.65808
• 单一同位素质量: 482.32569122
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(c3cc(NC(=O)CC4CCCC4)ccc3)CC2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)CC1CCCC1
• InChI: InChI=1S/C28H42N4O3/c33-27(20-22-4-1-2-5-22)29-24-6-3-7-26(21-24)31-14-10-25(11-15-31)30-12-8-23(9-13-30)28(34)32-16-18-35-19-17-32/h3,6-7,21-23,25H,1-2,4-5,8-20H2,(H,29,33)
• InChIKey: YORGTONTFCTFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(3-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-(3-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}phenyl)acetamide
• 别名: 2-cyclopentyl-N-{3-[4-(4-morpholinylcarbonyl)-1,4'-bipiperidin-1'-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.093063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66457534
• LogD (pH = 7.4): 0.6875961
• Log P: 2.698361
• 摩尔折射率: 141.049 cm^3
• 极化性: 53.692326 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.78
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6