3-({4-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 354180
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(nc(sc1)C)C(=O)N1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H26N4OS/c1-15-22-19(14-26-15)20(25)24-10-6-18(13-24)17-4-8-23(9-5-17)12-16-3-2-7-21-11-16/h2-3,7,11,14,17-18H,4-6,8-10,12-13H2,1H3
• InChIKey: VEYWVPPOIQBMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2711276
• LogD (pH = 7.4): 0.45790547
• Log P: 1.6912085
• 摩尔折射率: 104.3497 cm^3
• 极化性: 39.890633 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4