6-(4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 585234
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: N1(c2ncc(C(=O)N)cc2)CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C25H33N5O2/c26-25(32)21-7-8-23(27-16-21)30-14-10-19(11-15-30)6-9-24(31)28-22-12-13-29(18-22)17-20-4-2-1-3-5-20/h1-5,7-8,16,19,22H,6,9-15,17-18H2,(H2,26,32)(H,28,31)
• InChIKey: ZCSLFOKWWZIWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(4-{2-[(1-benzylpyrrolidin-3-yl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxamide
• 别名: 6-(4-{3-[(1-benzyl-3-pyrrolidinyl)amino]-3-oxopropyl}-1-piperidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.138717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6705817
• LogD (pH = 7.4): 1.1926944
• Log P: 2.1230488
• 摩尔折射率: 127.1968 cm^3
• 极化性: 48.211895 Å^3
• 极化表面积: 91.56 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.77
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 8