N-methyl-1-(1-methylpiperidin-4-yl)-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 847817
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1nccnc1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C18H29N5O/c1-21-10-5-17(6-11-21)23-9-3-4-15(13-23)18(24)22(2)14-16-12-19-7-8-20-16/h7-8,12,15,17H,3-6,9-11,13-14H2,1-2H3
• InChIKey: VTLRZGYCAFIJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(1-methylpiperidin-4-yl)-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-(1-methylpiperidin-4-yl)-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N,1'-dimethyl-N-(pyrazin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.6789412
• LogD (pH = 7.4): -3.455392
• Log P: -0.54299664
• 摩尔折射率: 95.0593 cm^3
• 极化性: 37.11773 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.73
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4