N-(pyridin-3-ylmethyl)-3-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 516844
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1(C2CCSCC2)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H29N3OS/c23-19(21-15-17-2-1-9-20-14-17)4-3-16-5-10-22(11-6-16)18-7-12-24-13-8-18/h1-2,9,14,16,18H,3-8,10-13,15H2,(H,21,23)
• InChIKey: PUALZOFWOMJFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-3-[1-(thian-4-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-3-[1-(thian-4-yl)piperidin-4-yl]propanamide
• 别名: N-(3-pyridinylmethyl)-3-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.501249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8763652
• LogD (pH = 7.4): -1.075039
• Log P: 1.6726446
• 摩尔折射率: 101.1738 cm^3
• 极化性: 39.548843 Å^3
• 极化表面积: 45.23 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: 1.08
• LOG S: -3.51
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6