5-methyl-2-[1-(3-methylfuran-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine

• ChemBase编号: 480017
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(c1c(cco1)C)N1CCC(c2ncc(cc2)C)(CN2CCCC2)CC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)c1occc1C)CN1CCCC1
• InChI: InChI=1S/C22H29N3O2/c1-17-5-6-19(23-15-17)22(16-24-10-3-4-11-24)8-12-25(13-9-22)21(26)20-18(2)7-14-27-20/h5-7,14-15H,3-4,8-13,16H2,1-2H3
• InChIKey: RTFCBVLRGRITNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[1-(3-methylfuran-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• IUPAC传统名: 5-methyl-2-[1-(3-methylfuran-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• 别名: 5-methyl-2-[1-(3-methyl-2-furoyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35788783
• LogD (pH = 7.4): 1.1345673
• Log P: 2.9315147
• 摩尔折射率: 107.1774 cm^3
• 极化性: 40.73797 Å^3
• 极化表面积: 49.58 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: 2.88
• LOG S: -4.34
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4