2-cyclopentyl-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 427901
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N1(C(=O)CC2CCCC2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CC1CCCC1
• InChI: InChI=1S/C21H32N2O/c1-16(2)18-9-11-19(12-10-18)22-20-8-5-13-23(15-20)21(24)14-17-6-3-4-7-17/h9-12,16-17,20,22H,3-8,13-15H2,1-2H3
• InChIKey: HIEOLCFWYJVLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}ethanone
• 别名: 1-(cyclopentylacetyl)-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1838655
• LogD (pH = 7.4): 4.2586293
• Log P: 4.2596717
• 摩尔折射率: 101.1204 cm^3
• 极化性: 38.779068 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4