1-[(3-methoxyphenyl)methyl]-N-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 683633
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(c2[nH]ncc2)sc(cc1)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1ccc(s1)c1ccn[nH]1
• InChI: InChI=1S/C21H26N4OS/c1-26-18-6-2-4-16(12-18)14-25-11-3-5-17(15-25)22-13-19-7-8-21(27-19)20-9-10-23-24-20/h2,4,6-10,12,17,22H,3,5,11,13-15H2,1H3,(H,23,24)
• InChIKey: KCEFQAXTZVZWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-{[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-amine
• 别名: 1-(3-methoxybenzyl)-N-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.151135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13901013
• LogD (pH = 7.4): 1.5377309
• Log P: 3.049461
• 摩尔折射率: 110.9872 cm^3
• 极化性: 44.08287 Å^3
• 极化表面积: 53.18 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: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -3.53
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 6