N-[2-(dimethylamino)ethyl]-3-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 852008
• 分子式: C17H33N3OS
• 平均质量: 327.52842
• 单一同位素质量: 327.23443369
• SMILES: N1(C2CCSCC2)CCC(CC1)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C17H33N3OS/c1-19(2)12-9-18-17(21)4-3-15-5-10-20(11-6-15)16-7-13-22-14-8-16/h15-16H,3-14H2,1-2H3,(H,18,21)
• InChIKey: CTIPHMQAAGLLGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.111652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.1801314
• LogD (pH = 7.4): -2.7018368
• Log P: 1.1844884
• 摩尔折射率: 96.7372 cm^3
• 极化性: 37.908127 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6