N-methyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 835409
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C)CCc1ccccc1
• InChI: InChI=1S/C22H29N5OS/c1-25(14-12-18-7-4-3-5-8-18)19-9-6-13-27(15-19)16-20-10-11-21(28-20)29-22-24-23-17-26(22)2/h3-5,7-8,10-11,17,19H,6,9,12-16H2,1-2H3
• InChIKey: YCHSHAIJUMJNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-N-(2-phenylethyl)piperidin-3-amine
• 别名: N-methyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11125464
• LogD (pH = 7.4): 1.3565379
• Log P: 3.5792775
• 摩尔折射率: 121.0679 cm^3
• 极化性: 45.968105 Å^3
• 极化表面积: 50.33 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: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.71
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 8