4-{1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 585153
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc[nH]c3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H31N5O2/c25-19(23-8-10-26-11-9-23)16-2-1-5-24(13-16)18-3-6-22(7-4-18)14-17-12-20-15-21-17/h12,15-16,18H,1-11,13-14H2,(H,20,21)
• InChIKey: DIWLXURHVXLFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(1H-imidazol-4-ylmethyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 12.909215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.632188
• LogD (pH = 7.4): -3.0487723
• Log P: -0.44462225
• 摩尔折射率: 101.4024 cm^3
• 极化性: 39.380318 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.11
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4