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

• ChemBase编号: 503491
• 分子式: C28H35N5O
• 平均质量: 457.6104
• 单一同位素质量: 457.28416077
• SMILES: c1(c(nn(c1)C)C)CN1CCC(C(N(C(=O)c2ncccc2)C2CC2)Cc2ccccc2)CC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1)C
• InChI: InChI=1S/C28H35N5O/c1-21-24(19-31(2)30-21)20-32-16-13-23(14-17-32)27(18-22-8-4-3-5-9-22)33(25-11-12-25)28(34)26-10-6-7-15-29-26/h3-10,15,19,23,25,27H,11-14,16-18,20H2,1-2H3
• InChIKey: AAFRKVDNVARRFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(1,3-dimethyl-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): 0.9859614
• LogD (pH = 7.4): 2.7542918
• Log P: 3.7489922
• 摩尔折射率: 147.0265 cm^3
• 极化性: 52.117462 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.21
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8