N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 414478
• 分子式: C27H39N5O3
• 平均质量: 481.63026
• 单一同位素质量: 481.30529013
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)C3N(C)CCCC3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C27H39N5O3/c1-29-14-6-5-10-24(29)27(34)32-16-11-21(12-17-32)25(19-20-8-7-9-22(18-20)35-4)31(3)26(33)23-13-15-30(2)28-23/h7-9,13,15,18,21,24-25H,5-6,10-12,14,16-17,19H2,1-4H3
• InChIKey: XPNZNLOCSMSINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}ethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2334108
• LogD (pH = 7.4): 1.993524
• Log P: 2.6683009
• 摩尔折射率: 148.8188 cm^3
• 极化性: 52.756523 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.86
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6