3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-yl)propan-1-one

• ChemBase编号: 2639
• 分子式: C25H32N2O2S
• 平均质量: 424.59878
• 单一同位素质量: 424.21844927
• SMILES: c1(cc2c(cc1)SCCN(C2)C(=O)CCN1CCC(CC1)Cc1ccccc1)OC
• Canonical SMILES: COc1ccc2c(c1)CN(CCS2)C(=O)CCN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
• InChIKey: KCWGETCFOVJEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-yl)propan-1-one
• IUPAC传统名: 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
• 别名: K201

登记号

• PubChem SID: 160966088; 46508628
• PubChem CID: 1715

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6575778
• LogD (pH = 7.4): 1.9923106
• Log P: 4.0251417
• 摩尔折射率: 125.8432 cm^3
• 极化性: 48.792973 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.05
• LOG S: -6.06
• 溶解度: 3.70e-04 g/l

详细说明

DrugBank - DB02929

Drug information: experimental