4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)-2-(propan-2-yl)pyrimidine

• ChemBase编号: 692078
• 分子式: C20H27N3S
• 平均质量: 341.51348
• 单一同位素质量: 341.19256888
• SMILES: n1c(nccc1CN1CCC(Sc2cc(ccc2)C)CC1)C(C)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H27N3S/c1-15(2)20-21-10-7-17(22-20)14-23-11-8-18(9-12-23)24-19-6-4-5-16(3)13-19/h4-7,10,13,15,18H,8-9,11-12,14H2,1-3H3
• InChIKey: NLRVOBUZYIWADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-isopropyl-4-({4-[(3-methylphenyl)thio]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9498055
• LogD (pH = 7.4): 4.4001446
• Log P: 4.587403
• 摩尔折射率: 103.9881 cm^3
• 极化性: 40.264458 Å^3
• 极化表面积: 29.02 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: 3.58
• LOG S: -3.74
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5