N-[(3S,4R)-1-[1-(2-methoxyphenyl)piperidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 334061
• 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)CCC)NC(=O)C)C1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C21H33N3O2/c1-4-7-17-14-24(15-19(17)22-16(2)25)18-10-12-23(13-11-18)20-8-5-6-9-21(20)26-3/h5-6,8-9,17-19H,4,7,10-15H2,1-3H3,(H,22,25)/t17-,19-/m1/s1
• InChIKey: ATZPRANUFOFVSH-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[1-(2-methoxyphenyl)piperidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[1-(2-methoxyphenyl)piperidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[1-(2-methoxyphenyl)-4-piperidinyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.7087345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0532501
• LogD (pH = 7.4): 0.3428926
• Log P: 2.28895
• 摩尔折射率: 105.9795 cm^3
• 极化性: 41.047417 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6