methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine

• ChemBase编号: 671654
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: n1c(cc(o1)C(C)C)CN(Cc1sc(cc1)CN1CCCCC1)C
• Canonical SMILES: CC(c1onc(c1)CN(Cc1ccc(s1)CN1CCCCC1)C)C
• InChI: InChI=1S/C19H29N3OS/c1-15(2)19-11-16(20-23-19)12-21(3)13-17-7-8-18(24-17)14-22-9-5-4-6-10-22/h7-8,11,15H,4-6,9-10,12-14H2,1-3H3
• InChIKey: OLAAGPBAGLVNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2-oxazol-3-yl)methyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(5-isopropylisoxazol-3-yl)-N-methyl-N-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10305311
• LogD (pH = 7.4): 2.4663868
• Log P: 4.009273
• 摩尔折射率: 101.6371 cm^3
• 极化性: 38.89291 Å^3
• 极化表面积: 32.51 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: 3.26
• LOG S: -3.51
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7