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

• ChemBase编号: 465555
• 分子式: C24H34N2O2S
• 平均质量: 414.60396
• 单一同位素质量: 414.23409934
• SMILES: s1c(ccc1CN1CCCC1)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(s1)CN1CCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H34N2O2S/c1-28-21-7-4-6-20(14-21)15-24(19-27)10-5-13-26(18-24)17-23-9-8-22(29-23)16-25-11-2-3-12-25/h4,6-9,14,27H,2-3,5,10-13,15-19H2,1H3
• InChIKey: MMCFHQLVJPMDDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9218531
• LogD (pH = 7.4): 1.3423374
• Log P: 4.0404277
• 摩尔折射率: 121.304 cm^3
• 极化性: 47.169777 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.82
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7