N-cyclopropyl-N-(1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 542769
• 分子式: C29H32FN3O
• 平均质量: 457.5822832
• 单一同位素质量: 457.25294088
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2c(F)cccc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C29H32FN3O/c30-26-11-5-4-10-24(26)21-32-18-15-23(16-19-32)28(20-22-8-2-1-3-9-22)33(25-13-14-25)29(34)27-12-6-7-17-31-27/h1-12,17,23,25,28H,13-16,18-21H2
• InChIKey: HKYDPLUICILDAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8332808
• LogD (pH = 7.4): 4.6007953
• Log P: 5.332464
• 摩尔折射率: 133.748 cm^3
• 极化性: 51.4337 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.49
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8