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

• ChemBase编号: 593820
• 分子式: C30H35N3O
• 平均质量: 453.6184
• 单一同位素质量: 453.27801276
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2c(C)cccc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C30H35N3O/c1-23-9-5-6-12-26(23)22-32-19-16-25(17-20-32)29(21-24-10-3-2-4-11-24)33(27-14-15-27)30(34)28-13-7-8-18-31-28/h2-13,18,25,27,29H,14-17,19-22H2,1H3
• InChIKey: QFAUCXHKKWVORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(2-methylbenzyl)-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): 2.4275384
• LogD (pH = 7.4): 3.9362376
• Log P: 5.7031837
• 摩尔折射率: 138.5728 cm^3
• 极化性: 53.59257 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: 4.65
• LOG S: -4.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8