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

• ChemBase编号: 556074
• 分子式: C31H38N4O2
• 平均质量: 498.65902
• 单一同位素质量: 498.29947648
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N2CCC(CC2)(c2cnccc2)O)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N1CCC(CC1)(O)c1cccnc1)CCCc1ccccc1
• InChI: InChI=1S/C31H38N4O2/c36-30(13-4-9-25-7-2-1-3-8-25)33-27-11-5-12-29(23-27)34-19-14-28(15-20-34)35-21-16-31(37,17-22-35)26-10-6-18-32-24-26/h1-3,5-8,10-12,18,23-24,28,37H,4,9,13-17,19-22H2,(H,33,36)
• InChIKey: IXMNZLFHCIFBQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6168375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6475875
• LogD (pH = 7.4): 2.3111472
• Log P: 3.8179123
• 摩尔折射率: 150.7942 cm^3
• 极化性: 57.437466 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -7.28
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 8