2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 396191
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: C(=O)(c1c(OC2CCN(Cc3nc4c(s3)CCCC4)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1nc2c(s1)CCCC2)N1CCCCC1
• InChI: InChI=1S/C25H33N3O2S/c29-25(28-14-6-1-7-15-28)20-8-2-4-10-22(20)30-19-12-16-27(17-13-19)18-24-26-21-9-3-5-11-23(21)31-24/h2,4,8,10,19H,1,3,5-7,9,11-18H2
• InChIKey: HMFCTEYGZJCDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-({4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2614264
• LogD (pH = 7.4): 3.715483
• Log P: 3.9057813
• 摩尔折射率: 125.1306 cm^3
• 极化性: 48.0069 Å^3
• 极化表面积: 45.67 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: 3.78
• LOG S: -5.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5