1-methyl-3-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one

• ChemBase编号: 594051
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(CC2)NCCc2ncccc2)cc1
• Canonical SMILES: O=C1N(C)CCN1c1ccc(cc1)N1CCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C22H29N5O/c1-25-16-17-27(22(25)28)21-7-5-20(6-8-21)26-14-10-19(11-15-26)24-13-9-18-4-2-3-12-23-18/h2-8,12,19,24H,9-11,13-17H2,1H3
• InChIKey: UCEKKMJITMFYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• 别名: 1-methyl-3-[4-(4-{[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6294218
• LogD (pH = 7.4): -0.7848461
• Log P: 1.5943912
• 摩尔折射率: 111.7559 cm^3
• 极化性: 42.743496 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.81
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6