N-[1-(thian-4-yl)piperidin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 468735
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: n1n(c(c(c1C)CCC(=O)NC1CCN(CC1)C1CCSCC1)C)C
• Canonical SMILES: O=C(NC1CCN(CC1)C1CCSCC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H32N4OS/c1-14-18(15(2)22(3)21-14)4-5-19(24)20-16-6-10-23(11-7-16)17-8-12-25-13-9-17/h16-17H,4-13H2,1-3H3,(H,20,24)
• InChIKey: GADLYQHUXFPVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.784261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2550552
• LogD (pH = 7.4): -0.9063714
• Log P: 1.1105541
• 摩尔折射率: 117.2343 cm^3
• 极化性: 40.698128 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5