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

• ChemBase编号: 675522
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H27N5O2/c1-12-16(15-4-5-20-7-14(15)8-21-12)9-22-18(25)13-3-2-6-23(10-13)11-17(19)24/h8,13,20H,2-7,9-11H2,1H3,(H2,19,24)(H,22,25)
• InChIKey: SSNJZZFZJBVAKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.262329
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.3744106
• LogD (pH = 7.4): -3.1670086
• Log P: -1.2566301
• 摩尔折射率: 96.4465 cm^3
• 极化性: 37.22785 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.6
• LOG S: -0.36
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5