N-[4-({4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 856020
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1ccc(cc1)NC(=O)C)c1ccncc1
• InChI: InChI=1S/C30H31N5O2/c1-21(36)33-26-8-6-22(7-9-26)20-35-16-12-23(13-17-35)29-28(25-4-3-5-27(18-25)37-2)19-32-30(34-29)24-10-14-31-15-11-24/h3-11,14-15,18-19,23H,12-13,16-17,20H2,1-2H3,(H,33,36)
• InChIKey: GQLBCZVIMGNMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({4-[5-(3-methoxyphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0449713
• LogD (pH = 7.4): 2.7086587
• Log P: 4.306032
• 摩尔折射率: 157.3693 cm^3
• 极化性: 57.677498 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.0
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6