{4-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 331710
• 分子式: C22H30N2OS
• 平均质量: 370.5514
• 单一同位素质量: 370.20788459
• SMILES: c1(cc(sc1)CN1CC(Cc2ccc(cc2)CO)CC1)CN1CCCC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C22H30N2OS/c25-16-19-5-3-18(4-6-19)11-20-7-10-24(13-20)15-22-12-21(17-26-22)14-23-8-1-2-9-23/h3-6,12,17,20,25H,1-2,7-11,13-16H2
• InChIKey: NCNYTOZTDKLSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: {4-[(1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.051081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4263318
• LogD (pH = 7.4): 0.5633422
• Log P: 3.7565114
• 摩尔折射率: 111.0988 cm^3
• 极化性: 42.81065 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: 2.69
• LOG S: -3.19
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7