N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 860906
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(nnc(o1)C)CN(C(=O)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H32N6O2/c1-17-24-25-21(30-17)16-26(2)22(29)19-4-3-11-28(15-19)20-7-12-27(13-8-20)14-18-5-9-23-10-6-18/h5-6,9-10,19-20H,3-4,7-8,11-16H2,1-2H3
• InChIKey: XCOTYBUEEWBADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.180044
• LogD (pH = 7.4): -3.1339514
• Log P: -0.5046521
• 摩尔折射率: 117.0443 cm^3
• 极化性: 44.4858 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.12
• LOG S: -2.32
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6