N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 722950
• 分子式: C20H37N3OS
• 平均质量: 367.59228
• 单一同位素质量: 367.26573382
• SMILES: N1(C2CCSCC2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H37N3OS/c1-2-22-11-3-4-19(22)16-21-20(24)6-5-17-7-12-23(13-8-17)18-9-14-25-15-10-18/h17-19H,2-16H2,1H3,(H,21,24)
• InChIKey: MRAPKIWZCQUQTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.088161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.583234
• LogD (pH = 7.4): -2.1935084
• Log P: 2.006861
• 摩尔折射率: 108.697 cm^3
• 极化性: 42.706642 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: 2.33
• LOG S: -2.85
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6