3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 795373
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N5O2/c32-26(31-16-6-4-8-21(31)12-11-20-7-3-5-15-27-20)14-13-24-29-30-25(33-24)17-19-18-28-23-10-2-1-9-22(19)23/h1-3,5,7,9-10,15,18,21,28H,4,6,8,11-14,16-17H2
• InChIKey: AOVJEKNHYHEXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 3-{[5-(3-oxo-3-{2-[2-(2-pyridinyl)ethyl]-1-piperidinyl}propyl)-1,3,4-oxadiazol-2-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5759192
• LogD (pH = 7.4): 2.6226368
• Log P: 2.6232688
• 摩尔折射率: 127.3824 cm^3
• 极化性: 49.581944 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -7.48
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8