1-methyl-2-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}azepane

• ChemBase编号: 754363
• 分子式: C29H35N5O
• 平均质量: 469.6211
• 单一同位素质量: 469.28416077
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(C(=O)C2N(C)CCCCC2)CCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C29H35N5O/c1-21-9-5-6-11-24(21)25-19-31-28(22-13-15-30-16-14-22)32-27(25)23-10-8-18-34(20-23)29(35)26-12-4-3-7-17-33(26)2/h5-6,9,11,13-16,19,23,26H,3-4,7-8,10,12,17-18,20H2,1-2H3
• InChIKey: SFUFXCJTXALUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}azepane
• IUPAC传统名: 1-methyl-2-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}azepane
• 别名: 1-methyl-2-({3-[5-(2-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9594872
• LogD (pH = 7.4): 3.7537818
• Log P: 4.685613
• 摩尔折射率: 150.5062 cm^3
• 极化性: 55.914577 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.57
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4