4-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 605975
• 分子式: C22H29ClN4S
• 平均质量: 417.01046
• 单一同位素质量: 416.18014563
• SMILES: n1c(nccc1C1CN(Cc2c(Cl)cccc2)CCC1)SCCN1CCCC1
• Canonical SMILES: Clc1ccccc1CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C22H29ClN4S/c23-20-8-2-1-6-18(20)16-27-13-5-7-19(17-27)21-9-10-24-22(25-21)28-15-14-26-11-3-4-12-26/h1-2,6,8-10,19H,3-5,7,11-17H2
• InChIKey: IGSGFEBYWLCMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(2-chlorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(2-chlorobenzyl)-3-piperidinyl]-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3582845
• LogD (pH = 7.4): 3.103274
• Log P: 4.6239166
• 摩尔折射率: 120.7717 cm^3
• 极化性: 46.69105 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.36
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7