3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 453923
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C18H29N5O2/c1-14-20-7-12-21(14)9-4-15-5-10-22(11-6-15)17(24)16-3-2-8-23(13-16)18(19)25/h7,12,15-16H,2-6,8-11,13H2,1H3,(H2,19,25)
• InChIKey: CZYMSEFLDDXGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.875799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1945987
• LogD (pH = 7.4): -0.42676207
• Log P: -0.18168518
• 摩尔折射率: 96.0887 cm^3
• 极化性: 36.732067 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.31
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4