1-(4-methoxyphenyl)-4-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 780241
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: n1c(sc(c1)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C21H30N4OS/c1-17-22-14-21(27-17)16-23-9-3-4-19(15-23)25-12-10-24(11-13-25)18-5-7-20(26-2)8-6-18/h5-8,14,19H,3-4,9-13,15-16H2,1-2H3
• InChIKey: LSKLWNIPEZIFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(4-methoxyphenyl)-4-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.099990934
• LogD (pH = 7.4): 1.6872813
• Log P: 2.893717
• 摩尔折射率: 112.276 cm^3
• 极化性: 43.122364 Å^3
• 极化表面积: 31.84 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.39
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4