3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 573440
• 分子式: C19H22ClN3O2S
• 平均质量: 391.91488
• 单一同位素质量: 391.11212564
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)sc(cc1)Cl
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C19H22ClN3O2S/c20-17-5-4-16(26-17)19(25)23-10-7-14(8-11-23)3-6-18(24)22-13-15-2-1-9-21-12-15/h1-2,4-5,9,12,14H,3,6-8,10-11,13H2,(H,22,24)
• InChIKey: STUUCDFIAKZZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(5-chloro-2-thienyl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.951543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.511436
• LogD (pH = 7.4): 2.5829616
• Log P: 2.5839753
• 摩尔折射率: 102.517 cm^3
• 极化性: 39.55292 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.09
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6