N-(3-{4-[(diphenylmethyl)amino]piperidin-1-yl}phenyl)pyridine-3-carboxamide

• ChemBase编号: 456671
• 分子式: C30H30N4O
• 平均质量: 462.5854
• 单一同位素质量: 462.2419616
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(NC(c3ccccc3)c3ccccc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H30N4O/c35-30(25-13-8-18-31-22-25)33-27-14-7-15-28(21-27)34-19-16-26(17-20-34)32-29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-15,18,21-22,26,29,32H,16-17,19-20H2,(H,33,35)
• InChIKey: RDWLIXRSMJPAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(diphenylmethyl)amino]piperidin-1-yl}phenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(3-{4-[(diphenylmethyl)amino]piperidin-1-yl}phenyl)pyridine-3-carboxamide
• 别名: N-(3-{4-[(diphenylmethyl)amino]-1-piperidinyl}phenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.693346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9910002
• LogD (pH = 7.4): 3.3240492
• Log P: 5.1079736
• 摩尔折射率: 142.915 cm^3
• 极化性: 54.26322 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.79
• LOG S: -6.43
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7