N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 394707
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H33N3O2/c1-4-11-23-12-9-18(10-13-23)24-14-20(21(15-24)22-16(2)25)17-5-7-19(26-3)8-6-17/h5-8,18,20-21H,4,9-15H2,1-3H3,(H,22,25)/t20-,21+/m0/s1
• InChIKey: HDSJWAUZLVFJKN-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(1-propyl-4-piperidinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.722606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5995598
• LogD (pH = 7.4): -1.0253283
• Log P: 1.5218269
• 摩尔折射率: 105.6466 cm^3
• 极化性: 41.43429 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.14
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6