N-benzyl-2-[4-(4-{[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 731976
• 分子式: C32H40N4O
• 平均质量: 496.6862
• 单一同位素质量: 496.32021192
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(CC1)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCN1CCC(C1)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C32H40N4O/c37-32(34-24-27-7-3-1-4-8-27)23-26-11-13-31(14-12-26)36-20-16-30(17-21-36)33-18-22-35-19-15-29(25-35)28-9-5-2-6-10-28/h1-14,29-30,33H,15-25H2,(H,34,37)
• InChIKey: WYOLEHONOCTDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[4-(4-{[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-benzyl-2-[4-(4-{[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-benzyl-2-[4-(4-{[2-(3-phenyl-1-pyrrolidinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.764982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.099956766
• LogD (pH = 7.4): 1.8027219
• Log P: 4.4272213
• 摩尔折射率: 153.4088 cm^3
• 极化性: 59.22431 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.92
• LOG S: -6.15
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 10