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

• ChemBase编号: 541453
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: N1(CC(C2CCN(CC2)CCc2ccccc2)CC1)Cc1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H32N4/c1-19-24-15-21(16-25-19)17-27-14-10-23(18-27)22-8-12-26(13-9-22)11-7-20-5-3-2-4-6-20/h2-6,15-16,22-23H,7-14,17-18H2,1H3
• InChIKey: KEWNXHSZINNMOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1865494
• LogD (pH = 7.4): -0.05926903
• Log P: 3.209542
• 摩尔折射率: 112.9441 cm^3
• 极化性: 43.552727 Å^3
• 极化表面积: 32.26 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: 3.16
• LOG S: -3.53
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6