3-phenyl-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]propanamide

• ChemBase编号: 474999
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(NC(Cc2cnccc2)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NC(Cc1cccnc1)C)CCc1ccccc1
• InChI: InChI=1S/C28H34N4O/c1-22(20-24-8-5-17-29-21-24)30-26-15-18-32(19-16-26)27-12-10-25(11-13-27)31-28(33)14-9-23-6-3-2-4-7-23/h2-8,10-13,17,21-22,26,30H,9,14-16,18-20H2,1H3,(H,31,33)
• InChIKey: NQCMCVMKLSDETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]propanamide
• IUPAC传统名: 3-phenyl-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]propanamide
• 别名: N-[4-(4-{[1-methyl-2-(3-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.778092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2204009
• LogD (pH = 7.4): 1.8795854
• Log P: 4.4537034
• 摩尔折射率: 136.4584 cm^3
• 极化性: 51.968304 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -6.18
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9