4-(2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carbonyl)morpholine

• ChemBase编号: 407019
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(ccn1)C(C)C)C1CCN(c2cc(C(=O)N3CCOCC3)ccn2)CC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC(CC1)c1nccn1C(C)C)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-16(2)26-10-7-23-20(26)17-4-8-24(9-5-17)19-15-18(3-6-22-19)21(27)25-11-13-28-14-12-25/h3,6-7,10,15-17H,4-5,8-9,11-14H2,1-2H3
• InChIKey: HJMADPSMIPZDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carbonyl)morpholine
• IUPAC传统名: 4-{2-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyridine-4-carbonyl}morpholine
• 别名: 4-{2-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]isonicotinoyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8040289
• LogD (pH = 7.4): 1.6765321
• Log P: 1.8089226
• 摩尔折射率: 109.8453 cm^3
• 极化性: 40.998745 Å^3
• 极化表面积: 63.49 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: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.19
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4