2-(morpholin-4-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 563654
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(N2CCOCC2)C)CC1)Cc1ncccc1
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H29N5O2/c1-17(24-12-14-28-15-13-24)21(27)25-9-5-18(6-10-25)20-23-8-11-26(20)16-19-4-2-3-7-22-19/h2-4,7-8,11,17-18H,5-6,9-10,12-16H2,1H3
• InChIKey: SPQVXXQCDRZETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-(1-methyl-2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6589886
• LogD (pH = 7.4): 0.69760305
• Log P: 0.7450716
• 摩尔折射率: 107.2786 cm^3
• 极化性: 41.671127 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.06
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5