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

• ChemBase编号: 441498
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CCN1CCCC1
• InChI: InChI=1S/C21H29N5O/c27-20(7-14-24-11-1-2-12-24)25-13-3-4-19(17-25)21-23-10-15-26(21)16-18-5-8-22-9-6-18/h5-6,8-10,15,19H,1-4,7,11-14,16-17H2
• InChIKey: HXQAVRBMMZRUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-[(2-{1-[3-(1-pyrrolidinyl)propanoyl]-3-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): -3.171889
• LogD (pH = 7.4): -0.95506245
• Log P: 1.1120536
• 摩尔折射率: 106.3188 cm^3
• 极化性: 40.971275 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: 1.05
• LOG S: -1.48
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6