4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

• ChemBase编号: 364408
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1cnccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)N1CCN(CC1)C)Cc1cccnc1
• InChI: InChI=1S/C18H29N5O/c1-20-8-5-17(6-9-20)23(15-16-4-3-7-19-14-16)18(24)22-12-10-21(2)11-13-22/h3-4,7,14,17H,5-6,8-13,15H2,1-2H3
• InChIKey: NASHILRMUSMBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
• IUPAC传统名: 4-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
• 别名: 4-methyl-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.371152
• LogD (pH = 7.4): -1.25218
• Log P: -0.0884032
• 摩尔折射率: 96.6863 cm^3
• 极化性: 37.305645 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.14
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 3