N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 463746
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: [C@@H]1(NC(=O)CCN2CCN(c3cc(ccc3)C)CC2)[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)CCN1CCN(CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H34N4O2/c1-4-27-20-16-23(3)15-19(20)22-21(26)8-9-24-10-12-25(13-11-24)18-7-5-6-17(2)14-18/h5-7,14,19-20H,4,8-13,15-16H2,1-3H3,(H,22,26)/t19-,20-/m0/s1
• InChIKey: VXFIDNJUQHUCJX-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.213953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.916484
• LogD (pH = 7.4): 0.573518
• Log P: 1.8500463
• 摩尔折射率: 110.2634 cm^3
• 极化性: 42.51171 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.28
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7