N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 397739
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(N2CCC(NC(=O)CCc3c(ncs3)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H21N5OS/c1-13-16(25-12-21-13)4-5-17(24)22-15-6-9-23(10-7-15)18-14(11-19)3-2-8-20-18/h2-3,8,12,15H,4-7,9-10H2,1H3,(H,22,24)
• InChIKey: KTNCYJJGFNUDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.207993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5444447
• LogD (pH = 7.4): 1.5456903
• Log P: 1.5457063
• 摩尔折射率: 98.2513 cm^3
• 极化性: 36.767155 Å^3
• 极化表面积: 81.91 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: 1
• Log P: 0.85
• LOG S: -2.78
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5