N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 686523
• 分子式: C26H33ClN4O3
• 平均质量: 485.01822
• 单一同位素质量: 484.22411862
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(N(C(=O)c2occc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C26H33ClN4O3/c1-18-22(25(27)30(3)28-18)17-31-12-10-20(11-13-31)23(16-19-7-5-8-21(15-19)33-4)29(2)26(32)24-9-6-14-34-24/h5-9,14-15,20,23H,10-13,16-17H2,1-4H3
• InChIKey: ZYLJPWJUKDRHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-(1-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• 别名: N-[1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2782916
• LogD (pH = 7.4): 2.94238
• Log P: 3.3368804
• 摩尔折射率: 146.0042 cm^3
• 极化性: 51.356995 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.33
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 7