N-cyclopropyl-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 374527
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)ccnc1C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ccnc(n1)C)NC1CC1
• InChI: InChI=1S/C19H29N5O/c1-14-20-9-6-18(21-14)23-11-7-17(8-12-23)24-10-2-3-15(13-24)19(25)22-16-4-5-16/h6,9,15-17H,2-5,7-8,10-13H2,1H3,(H,22,25)
• InChIKey: NUNDRJWXQUABOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-methylpyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.544288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7548902
• LogD (pH = 7.4): -0.60139453
• Log P: 1.5010641
• 摩尔折射率: 99.6979 cm^3
• 极化性: 37.77192 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.53
• LOG S: -2.16
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4