N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase编号: 772163
• 分子式: C27H32N2O2
• 平均质量: 416.55518
• 单一同位素质量: 416.24637827
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CC1=CCCCC1
• InChI: InChI=1S/C27H32N2O2/c30-26(18-21-8-3-1-4-9-21)29-17-7-10-22(20-29)19-28-27(31)25-15-13-24(14-16-25)23-11-5-2-6-12-23/h2,5-6,8,11-16,22H,1,3-4,7,9-10,17-20H2,(H,28,31)
• InChIKey: NKNUNVISFNNDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({1-[2-(1-cyclohexen-1-yl)acetyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3471684
• LogD (pH = 7.4): 4.34717
• Log P: 4.34717
• 摩尔折射率: 126.2381 cm^3
• 极化性: 49.444477 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.39
• LOG S: -7.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6