3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

• ChemBase编号: 686716
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: [C@H]1([C@H](N2CCCC2)CCN(C1)Cc1ccccc1)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C24H35N5O/c30-24(26-12-10-22-16-25-19-27-22)9-8-21-18-28(17-20-6-2-1-3-7-20)15-11-23(21)29-13-4-5-14-29/h1-3,6-7,16,19,21,23H,4-5,8-15,17-18H2,(H,25,27)(H,26,30)/t21-,23+/m0/s1
• InChIKey: OAECLENRZWJMCX-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(1-pyrrolidinyl)-3-piperidinyl]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.101767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.227707
• LogD (pH = 7.4): -1.2758576
• Log P: 1.7366865
• 摩尔折射率: 121.3401 cm^3
• 极化性: 47.169853 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.75
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 9