2-methyl-5-(3-methylphenyl)-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 338870
• 分子式: C28H32N4O
• 平均质量: 440.57988
• 单一同位素质量: 440.25761166
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C28H32N4O/c1-20-7-5-8-23(17-20)26-18-29-21(2)30-27(26)24-9-6-16-32(19-24)28(33)22-10-12-25(13-11-22)31-14-3-4-15-31/h5,7-8,10-13,17-18,24H,3-4,6,9,14-16,19H2,1-2H3
• InChIKey: SRGHLEVWVKGRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methylphenyl)-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 2-methyl-5-(3-methylphenyl)-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}pyrimidine
• 别名: 2-methyl-5-(3-methylphenyl)-4-{1-[4-(1-pyrrolidinyl)benzoyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.096798
• LogD (pH = 7.4): 5.1024485
• Log P: 5.102521
• 摩尔折射率: 134.5992 cm^3
• 极化性: 51.73793 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -7.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4