4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 329555
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2ccnc(n2)SCCN2CCCC2)cc2c1OCO2
• InChI: InChI=1S/C24H32N4O3S/c1-29-21-13-18(14-22-23(21)31-17-30-22)15-28-10-4-5-19(16-28)20-6-7-25-24(26-20)32-12-11-27-8-2-3-9-27/h6-7,13-14,19H,2-5,8-12,15-17H2,1H3
• InChIKey: TZKKXLDIVMINQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4446675
• LogD (pH = 7.4): 2.0000772
• Log P: 3.485434
• 摩尔折射率: 128.197 cm^3
• 极化性: 49.806488 Å^3
• 极化表面积: 59.95 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: 7
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.08
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 7