2-cyclopentyl-N-[3-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 527263
• 分子式: C30H39N5O
• 平均质量: 485.66356
• 单一同位素质量: 485.31546089
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(NC(CCn2cncc2)c2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NC(c1ccccc1)CCn1cncc1)CC1CCCC1
• InChI: InChI=1S/C30H39N5O/c36-30(21-24-7-4-5-8-24)33-27-11-6-12-28(22-27)35-18-13-26(14-19-35)32-29(25-9-2-1-3-10-25)15-17-34-20-16-31-23-34/h1-3,6,9-12,16,20,22-24,26,29,32H,4-5,7-8,13-15,17-19,21H2,(H,33,36)
• InChIKey: NIVHPRIXOIDZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{[3-(imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-[3-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8240384
• LogD (pH = 7.4): 2.0884123
• Log P: 4.57142
• 摩尔折射率: 147.771 cm^3
• 极化性: 56.29768 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 4.82
• LOG S: -6.95
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 10