4,5-dimethyl-6-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 452909
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: c1(c(c(ncn1)C)C)N1CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: Cc1ncnc(c1C)N1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H32N4/c1-18-19(2)24-17-25-23(18)27-14-10-21(11-15-27)22-9-13-26(16-22)12-8-20-6-4-3-5-7-20/h3-7,17,21-22H,8-16H2,1-2H3
• InChIKey: VIMICXIYHYLSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4,5-dimethyl-6-{4-[1-(2-phenylethyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2038734
• LogD (pH = 7.4): 1.4024974
• Log P: 4.1556244
• 摩尔折射率: 114.1518 cm^3
• 极化性: 43.07344 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.29
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5