4-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 767646
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(c1cc(NCC2(CCN(CC2)C)O)ccn1)NCc1cnccc1
• Canonical SMILES: CN1CCC(CC1)(O)CNc1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-24-9-5-19(26,6-10-24)14-23-16-4-8-21-17(11-16)18(25)22-13-15-3-2-7-20-12-15/h2-4,7-8,11-12,26H,5-6,9-10,13-14H2,1H3,(H,21,23)(H,22,25)
• InChIKey: WEAJBSRNZPGHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[(4-hydroxy-1-methyl-4-piperidinyl)methyl]amino}-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1049385
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.7448454
• LogD (pH = 7.4): -1.9112084
• Log P: -0.5442083
• 摩尔折射率: 101.7867 cm^3
• 极化性: 38.251656 Å^3
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.33
• LOG S: -2.08
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6