1-methyl-4-[(6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]piperazine

• ChemBase编号: 691142
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: N1(C(c2ccc(c3ncc(CN4CCN(CC4)C)cc3)cc2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C23H32N4/c1-19(27-11-3-4-12-27)21-6-8-22(9-7-21)23-10-5-20(17-24-23)18-26-15-13-25(2)14-16-26/h5-10,17,19H,3-4,11-16,18H2,1-2H3
• InChIKey: YTPGWTJYSWUKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]piperazine
• 别名: 1-methyl-4-({6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridin-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7716095
• LogD (pH = 7.4): 0.05519319
• Log P: 3.3409348
• 摩尔折射率: 113.7606 cm^3
• 极化性: 45.72066 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.26
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5