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

• ChemBase编号: 515530
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCCn2cncc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)CCCn1cncc1
• InChI: InChI=1S/C21H35N5O2/c27-21(25-13-15-28-16-14-25)19-3-1-9-26(17-19)20-4-10-23(11-5-20)7-2-8-24-12-6-22-18-24/h6,12,18-20H,1-5,7-11,13-17H2
• InChIKey: GPMVGMDTQWVGBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.947921
• LogD (pH = 7.4): -3.3210788
• Log P: -0.16521057
• 摩尔折射率: 111.1631 cm^3
• 极化性: 42.981716 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.6
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6