1-(morpholin-4-yl)-3-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 759951
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1n(cc(n1)CN1CCC(CCC(=O)N2CCOCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H29N5O2/c27-21(25-12-14-28-15-13-25)7-6-18-8-10-24(11-9-18)16-19-17-26(23-22-19)20-4-2-1-3-5-20/h1-5,17-18H,6-16H2
• InChIKey: UJGGHWVCUIVEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-{1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}propan-1-one
• 别名: 4-(3-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.099966265
• LogD (pH = 7.4): 1.5100656
• Log P: 1.829247
• 摩尔折射率: 109.0453 cm^3
• 极化性: 42.433167 Å^3
• 极化表面积: 63.49 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: 1.75
• LOG S: -3.49
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6