N-cyclopropyl-N-(1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 563016
• 分子式: C29H37N5O
• 平均质量: 471.63698
• 单一同位素质量: 471.29981083
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(N(C(=O)c2ncccc2)C2CC2)Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1)C
• InChI: InChI=1S/C29H37N5O/c1-3-33-21-25(22(2)31-33)20-32-17-14-24(15-18-32)28(19-23-9-5-4-6-10-23)34(26-12-13-26)29(35)27-11-7-8-16-30-27/h4-11,16,21,24,26,28H,3,12-15,17-20H2,1-2H3
• InChIKey: AVVAUGIGSPOMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3899349
• LogD (pH = 7.4): 3.1619482
• Log P: 4.1058
• 摩尔折射率: 151.7751 cm^3
• 极化性: 53.961178 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.63
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8