N-(1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 321389
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c4c(c(cc3)OC)cccc4)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C31H36N4O2/c1-33-18-17-28(32-33)31(36)34(2)29(21-23-9-5-4-6-10-23)24-15-19-35(20-16-24)22-25-13-14-30(37-3)27-12-8-7-11-26(25)27/h4-14,17-18,24,29H,15-16,19-22H2,1-3H3
• InChIKey: CSUMBUUSAPAYHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(4-methoxy-1-naphthyl)methyl]-4-piperidinyl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9324654
• LogD (pH = 7.4): 3.4500442
• Log P: 5.2015357
• 摩尔折射率: 160.2941 cm^3
• 极化性: 58.367893 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.26
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7