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

• ChemBase编号: 485876
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C(=O)(C1CN(C2CCN(Cc3ncccn3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ncccn1)NC1CC1
• InChI: InChI=1S/C19H29N5O/c25-19(22-16-4-5-16)15-3-1-10-24(13-15)17-6-11-23(12-7-17)14-18-20-8-2-9-21-18/h2,8-9,15-17H,1,3-7,10-14H2,(H,22,25)
• InChIKey: UBKUMEZCPLPWGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.743047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0640502
• LogD (pH = 7.4): -1.948333
• Log P: 0.56264836
• 摩尔折射率: 98.3848 cm^3
• 极化性: 38.235645 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.43
• LOG S: -2.07
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5