N-(oxolan-2-ylmethyl)-3-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 646768
• 分子式: C18H32N2O2S
• 平均质量: 340.52388
• 单一同位素质量: 340.21844927
• SMILES: N1(C2CCSCC2)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H32N2O2S/c21-18(19-14-17-2-1-11-22-17)4-3-15-5-9-20(10-6-15)16-7-12-23-13-8-16/h15-17H,1-14H2,(H,19,21)
• InChIKey: PRGRMWUMZNGCFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.862891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8920376
• LogD (pH = 7.4): -1.162237
• Log P: 1.584433
• 摩尔折射率: 96.9728 cm^3
• 极化性: 38.1836 Å^3
• 极化表面积: 41.57 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: 1.4
• LOG S: -3.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6