4-(4-{1-[N-methyl-1-(2-methylfuran-3-yl)formamido]-2-phenylethyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 534882
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc[n+]([O-])cc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O4/c1-19-23(12-17-33-19)26(31)27(2)24(18-20-6-4-3-5-7-20)21-8-13-28(14-9-21)25(30)22-10-15-29(32)16-11-22/h3-7,10-12,15-17,21,24H,8-9,13-14,18H2,1-2H3
• InChIKey: SHXFYCUXIFMZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[N-methyl-1-(2-methylfuran-3-yl)formamido]-2-phenylethyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(4-{1-[N-methyl-1-(2-methylfuran-3-yl)formamido]-2-phenylethyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: N,2-dimethyl-N-{1-[1-(1-oxidoisonicotinoyl)-4-piperidinyl]-2-phenylethyl}-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7745885
• LogD (pH = 7.4): 1.7745928
• Log P: 1.7745928
• 摩尔折射率: 127.9969 cm^3
• 极化性: 47.396645 Å^3
• 极化表面积: 80.7 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: 1.15
• LOG S: -4.59
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 6