dimethyl[(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]amine

• ChemBase编号: 379235
• 分子式: C19H33N3OS
• 平均质量: 351.54982
• 单一同位素质量: 351.23443369
• SMILES: c1(cc(sc1)CN1CC(CN(C)C)COCC1)CN1CCCCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1scc(c1)CN1CCCCC1)C
• InChI: InChI=1S/C19H33N3OS/c1-20(2)11-18-13-22(8-9-23-15-18)14-19-10-17(16-24-19)12-21-6-4-3-5-7-21/h10,16,18H,3-9,11-15H2,1-2H3
• InChIKey: IFLGXFMOSCGLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-1,4-oxazepan-6-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.8548913
• LogD (pH = 7.4): -1.079178
• Log P: 2.4732168
• 摩尔折射率: 103.8263 cm^3
• 极化性: 40.41374 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.89
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6