N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]pyridazine-4-carboxamide

• ChemBase编号: 644091
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: C(=O)(N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1)c1cnncc1
• Canonical SMILES: O=C(c1ccnnc1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H37N5O/c29-23(21-10-11-24-25-17-21)28(16-15-26-12-4-1-5-13-26)19-20-7-6-14-27(18-20)22-8-2-3-9-22/h10-11,17,20,22H,1-9,12-16,18-19H2
• InChIKey: LBHPFENRFBPOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]pyridazine-4-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]pyridazine-4-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-(2-piperidin-1-ylethyl)pyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1047473
• LogD (pH = 7.4): -1.2170539
• Log P: 1.826472
• 摩尔折射率: 119.3808 cm^3
• 极化性: 45.394413 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.56
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7