{3-[(4-fluorophenyl)methyl]-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 488579
• 分子式: C23H31FN2OS
• 平均质量: 402.5684432
• 单一同位素质量: 402.21411284
• SMILES: s1c(ccc1CN1CCCC1)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(s1)CN1CCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H31FN2OS/c24-20-6-4-19(5-7-20)14-23(18-27)10-3-13-26(17-23)16-22-9-8-21(28-22)15-25-11-1-2-12-25/h4-9,27H,1-3,10-18H2
• InChIKey: SVFKDWLFORJZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl}methanol
• 别名: (3-(4-fluorobenzyl)-1-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5992717
• LogD (pH = 7.4): 1.6719241
• Log P: 4.340801
• 摩尔折射率: 115.0572 cm^3
• 极化性: 44.297935 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: 3.9
• LOG S: -3.25
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7