2-{[(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 745095
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(ncc(s1)CN1CC(OCc2ncccc2)CCC1)N1CCCC1
• Canonical SMILES: C1CN(CC(C1)OCc1ccccn1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H26N4OS/c1-2-8-20-16(6-1)15-24-17-7-5-9-22(13-17)14-18-12-21-19(25-18)23-10-3-4-11-23/h1-2,6,8,12,17H,3-5,7,9-11,13-15H2
• InChIKey: BSBJNJWJEFKXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.65036404
• LogD (pH = 7.4): 2.3807683
• Log P: 2.9108276
• 摩尔折射率: 101.2243 cm^3
• 极化性: 38.94522 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -0.36
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6