1-phenyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepane

• ChemBase编号: 670980
• 分子式: C21H29N3S
• 平均质量: 355.54006
• 单一同位素质量: 355.20821894
• SMILES: c1(cc(sc1)CN1CCN(c2ccccc2)CCC1)CN1CCCC1
• Canonical SMILES: c1ccc(cc1)N1CCCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H29N3S/c1-2-7-20(8-3-1)24-12-6-11-23(13-14-24)17-21-15-19(18-25-21)16-22-9-4-5-10-22/h1-3,7-8,15,18H,4-6,9-14,16-17H2
• InChIKey: CGCWNNNNDKKEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-phenyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepane
• 别名: 1-phenyl-4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9453306
• LogD (pH = 7.4): 1.3625556
• Log P: 3.9729178
• 摩尔折射率: 108.9883 cm^3
• 极化性: 41.582634 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.54
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5