2-[4-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 841610
• 分子式: C29H37N5O
• 平均质量: 471.63698
• 单一同位素质量: 471.29981083
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N2CCC(NC(CCn3cncc3)c3ccccc3)CC2)cc1
• Canonical SMILES: O=C(N1CCCC1)Cc1ccc(cc1)N1CCC(CC1)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C29H37N5O/c35-29(34-16-4-5-17-34)22-24-8-10-27(11-9-24)33-19-12-26(13-20-33)31-28(25-6-2-1-3-7-25)14-18-32-21-15-30-23-32/h1-3,6-11,15,21,23,26,28,31H,4-5,12-14,16-20,22H2
• InChIKey: WNCGVHBMRKKRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4-{[3-(imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]-1-(pyrrolidin-1-yl)ethanone
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59479904
• LogD (pH = 7.4): 0.67702377
• Log P: 3.16013
• 摩尔折射率: 142.1959 cm^3
• 极化性: 54.462654 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 4.72
• LOG S: -5.73
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9