3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 406301
• 分子式: C20H37N3OS2
• 平均质量: 399.65728
• 单一同位素质量: 399.23780482
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C20H37N3OS2/c1-2-22-9-3-4-18(22)14-21-20(24)6-5-17-7-10-23(11-8-17)19-15-25-12-13-26-16-19/h17-19H,2-16H2,1H3,(H,21,24)
• InChIKey: CMLVPYQADPGLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.080591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.4132013
• LogD (pH = 7.4): -1.5444661
• Log P: 2.1078103
• 摩尔折射率: 116.6033 cm^3
• 极化性: 45.767197 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: 2.86
• LOG S: -3.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6