3-(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 605684
• 分子式: C23H29ClN4O
• 平均质量: 412.95556
• 单一同位素质量: 412.20298925
• SMILES: c1(ncc(CN2CCC(CCC(=O)N3CCCC3)CC2)cn1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN4O/c24-21-6-4-20(5-7-21)23-25-15-19(16-26-23)17-27-13-9-18(10-14-27)3-8-22(29)28-11-1-2-12-28/h4-7,15-16,18H,1-3,8-14,17H2
• InChIKey: DYPGGOXCYZJGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-(4-chlorophenyl)-5-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66990435
• LogD (pH = 7.4): 2.4434304
• Log P: 3.6183147
• 摩尔折射率: 128.1955 cm^3
• 极化性: 45.893906 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6