2-methyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 822756
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(CN2CCCC2)C)CC1)Cc1ccncc1
• Canonical SMILES: O=C(C(CN1CCCC1)C)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-18(16-25-11-2-3-12-25)22(28)26-13-6-20(7-14-26)21-24-10-15-27(21)17-19-4-8-23-9-5-19/h4-5,8-10,15,18,20H,2-3,6-7,11-14,16-17H2,1H3
• InChIKey: FLNKAGZAHLHYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-[(2-{1-[2-methyl-3-(1-pyrrolidinyl)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8614957
• LogD (pH = 7.4): -0.8615634
• Log P: 1.4991324
• 摩尔折射率: 111.0473 cm^3
• 极化性: 42.813366 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6