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

• ChemBase编号: 721596
• 分子式: C30H39N5O
• 平均质量: 485.66356
• 单一同位素质量: 485.31546089
• SMILES: c1(C(=O)N(C(C2CCN(Cc3ccc(N4CCCC4)cc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1ccc(cc1)N1CCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C30H39N5O/c1-32-19-16-28(31-32)30(36)33(2)29(22-24-8-4-3-5-9-24)26-14-20-34(21-15-26)23-25-10-12-27(13-11-25)35-17-6-7-18-35/h3-5,8-13,16,19,26,29H,6-7,14-15,17-18,20-23H2,1-2H3
• InChIKey: AEALRMXUJPSXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-phenyl-1-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[2-phenyl-1-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-(2-phenyl-1-{1-[4-(1-pyrrolidinyl)benzyl]-4-piperidinyl}ethyl)-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): 1.7046269
• LogD (pH = 7.4): 3.3560534
• Log P: 4.883571
• 摩尔折射率: 159.3503 cm^3
• 极化性: 56.091057 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.88
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8