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

• ChemBase编号: 452786
• 分子式: C30H33N5O
• 平均质量: 479.61592
• 单一同位素质量: 479.2685107
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1ccc(cc1)N(C)C)c1ccncc1
• InChI: InChI=1S/C30H33N5O/c1-34(2)26-9-7-22(8-10-26)21-35-17-13-23(14-18-35)29-28(25-5-4-6-27(19-25)36-3)20-32-30(33-29)24-11-15-31-16-12-24/h4-12,15-16,19-20,23H,13-14,17-18,21H2,1-3H3
• InChIKey: BRYCGBPCIXSTNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7646663
• LogD (pH = 7.4): 3.3198645
• Log P: 5.1783237
• 摩尔折射率: 156.9349 cm^3
• 极化性: 57.668 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.89
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5