N-(3-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-4-phenylbutanamide

• ChemBase编号: 327245
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N1(C2CCN(c3cc(NC(=O)CCCc4ccccc4)ccc3)CC2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1cccc(c1)NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c31-21-23-10-6-16-30(20-23)25-14-17-29(18-15-25)26-12-5-11-24(19-26)28-27(32)13-4-9-22-7-2-1-3-8-22/h1-3,5,7-8,11-12,19,23,25,31H,4,6,9-10,13-18,20-21H2,(H,28,32)
• InChIKey: UJEIEZLPMOFABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-4-phenylbutanamide
• IUPAC传统名: N-(3-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)-4-phenylbutanamide
• 别名: N-{3-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]phenyl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.085532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45852694
• LogD (pH = 7.4): 1.5703576
• Log P: 3.8895004
• 摩尔折射率: 133.1681 cm^3
• 极化性: 50.586452 Å^3
• 极化表面积: 55.81 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: 3.33
• LOG S: -6.1
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8