(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol

• ChemBase编号: 484434
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(ncc(CN2CCC(CC2)(CO)CCCc2ccccc2)cn1)SC
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H29N3OS/c1-26-20-22-14-19(15-23-20)16-24-12-10-21(17-25,11-13-24)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,14-15,25H,5,8-13,16-17H2,1H3
• InChIKey: KGCOYGGTKSGQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
• 别名: [1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-(3-phenylpropyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9201543
• LogD (pH = 7.4): 3.5619724
• Log P: 3.9223065
• 摩尔折射率: 110.8083 cm^3
• 极化性: 42.816303 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.42
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7