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

• ChemBase编号: 685132
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C24H34N4O2/c1-19-5-6-23(30-19)18-26(2)24(29)21-4-3-13-28(17-21)22-9-14-27(15-10-22)16-20-7-11-25-12-8-20/h5-8,11-12,21-22H,3-4,9-10,13-18H2,1-2H3
• InChIKey: QWMCWVOJHYOFPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1061127
• LogD (pH = 7.4): -1.1362705
• Log P: 1.577485
• 摩尔折射率: 119.8916 cm^3
• 极化性: 46.23335 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.46
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6