1-{2-[methyl({[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl})amino]ethyl}cyclopentan-1-ol

• ChemBase编号: 489542
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: c1(cc(sc1)CN(CCC1(O)CCCC1)C)CN1CCCC1
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCC1)CCC1(O)CCCC1
• InChI: InChI=1S/C18H30N2OS/c1-19(11-8-18(21)6-2-3-7-18)14-17-12-16(15-22-17)13-20-9-4-5-10-20/h12,15,21H,2-11,13-14H2,1H3
• InChIKey: FWEQDEPTIGRETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl})amino]ethyl}cyclopentan-1-ol
• IUPAC传统名: 1-{2-[methyl({[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl})amino]ethyl}cyclopentan-1-ol
• 别名: 1-[2-(methyl{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}amino)ethyl]cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2090287
• LogD (pH = 7.4): 0.15890922
• Log P: 2.8230464
• 摩尔折射率: 95.0348 cm^3
• 极化性: 36.97131 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.67
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7