N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 829642
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H27N5O/c1-15-19(18-7-9-22-11-17(18)12-24-15)13-25-21(27)16-5-4-10-26(14-16)20-6-2-3-8-23-20/h2-3,6,8,12,16,22H,4-5,7,9-11,13-14H2,1H3,(H,25,27)
• InChIKey: LTOWXIJTCZNZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-(2-pyridinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.289627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5683377
• LogD (pH = 7.4): -0.20006207
• Log P: 1.3402345
• 摩尔折射率: 107.1948 cm^3
• 极化性: 40.635624 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -1.91
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4