2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}morpholine

• ChemBase编号: 515945
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2OCCNC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)C1CNCCO1
• InChI: InChI=1S/C19H25N5O2/c25-19(17-13-20-8-12-26-17)23-9-4-15(5-10-23)18-22-7-11-24(18)14-16-3-1-2-6-21-16/h1-3,6-7,11,15,17,20H,4-5,8-10,12-14H2
• InChIKey: KXSHUJJRJNYROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}morpholine
• IUPAC传统名: 2-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}morpholine
• 别名: 2-({4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.992138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9422712
• LogD (pH = 7.4): -0.5206262
• Log P: 0.00521572
• 摩尔折射率: 97.2353 cm^3
• 极化性: 37.993435 Å^3
• 极化表面积: 72.28 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: -0.93
• LOG S: -1.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4