2-(morpholin-2-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 673716
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(ncc1)C1CCN(C(=O)CC2OCCNC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CC1CNCCO1
• InChI: InChI=1S/C20H27N5O2/c26-19(13-18-14-22-8-12-27-18)24-9-3-17(4-10-24)20-23-7-11-25(20)15-16-1-5-21-6-2-16/h1-2,5-7,11,17-18,22H,3-4,8-10,12-15H2
• InChIKey: LEEKMHDNFOJRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-2-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(morpholin-2-yl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-(2-oxo-2-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)morpholine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -1.09
• 极化表面积: 72.28 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.687808
• LogD (pH = 7.4): -1.102587
• Log P: 0.008567348
• 摩尔折射率: 102.3818 cm^3
• 极化性: 39.82947 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5