1-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 728357
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C22H31N5O/c28-22(23-17-7-8-17)16-4-3-11-27(14-16)18-9-12-26(13-10-18)15-21-24-19-5-1-2-6-20(19)25-21/h1-2,5-6,16-18H,3-4,7-15H2,(H,23,28)(H,24,25)
• InChIKey: PDPBXNFPOCWDAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.496028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4467762
• LogD (pH = 7.4): -1.184463
• Log P: 1.2597547
• 摩尔折射率: 110.4473 cm^3
• 极化性: 44.35794 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.7
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5