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

• ChemBase编号: 478418
• 分子式: C22H32ClN3O2
• 平均质量: 405.96138
• 单一同位素质量: 405.21830496
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1cc(Cl)ccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H32ClN3O2/c1-2-25-12-4-7-20(25)16-24-21(27)9-8-17-10-13-26(14-11-17)22(28)18-5-3-6-19(23)15-18/h3,5-6,15,17,20H,2,4,7-14,16H2,1H3,(H,24,27)
• InChIKey: YMYFCRZLUJSJGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.708512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27431026
• LogD (pH = 7.4): 1.385615
• Log P: 2.8393142
• 摩尔折射率: 113.9904 cm^3
• 极化性: 43.930977 Å^3
• 极化表面积: 52.65 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: 3.11
• LOG S: -4.4
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6