1-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 357078
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H31N3O2S/c1-18-6-3-4-8-21(18)25-14-12-24(13-15-25)19-7-5-11-26(16-19)23(27)22-10-9-20(29-22)17-28-2/h3-4,6,8-10,19H,5,7,11-17H2,1-2H3
• InChIKey: DKXOWOYNHMQPST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinyl)-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2652285
• LogD (pH = 7.4): 3.7309608
• Log P: 3.928206
• 摩尔折射率: 119.991 cm^3
• 极化性: 45.345192 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.47
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4