N-phenyl-3-{1-[2-(3-phenylpiperidin-1-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 731929
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N1(C(=O)CN2CC(c3ccccc3)CCC2)CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C27H35N3O2/c31-26(28-25-11-5-2-6-12-25)14-13-22-15-18-30(19-16-22)27(32)21-29-17-7-10-24(20-29)23-8-3-1-4-9-23/h1-6,8-9,11-12,22,24H,7,10,13-21H2,(H,28,31)
• InChIKey: NBHNYDDXTURAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-3-{1-[2-(3-phenylpiperidin-1-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-phenyl-3-{1-[2-(3-phenylpiperidin-1-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-phenyl-3-{1-[(3-phenyl-1-piperidinyl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.203859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3072615
• LogD (pH = 7.4): 3.073973
• Log P: 3.7982879
• 摩尔折射率: 130.2322 cm^3
• 极化性: 49.95568 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7