N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 496854
• 分子式: C25H43N5O
• 平均质量: 429.64182
• 单一同位素质量: 429.34676102
• SMILES: n1(c(ncc1)C)CCC(=O)N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: O=C(N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)CCn1ccnc1C
• InChI: InChI=1S/C25H43N5O/c1-22-26-12-17-28(22)16-11-25(31)30(19-18-27-13-5-2-6-14-27)21-23-8-7-15-29(20-23)24-9-3-4-10-24/h12,17,23-24H,2-11,13-16,18-21H2,1H3
• InChIKey: BCKHOOZSWUMLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(2-methylimidazol-1-yl)-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-N-[2-(1-piperidinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.9411535
• LogD (pH = 7.4): -1.349585
• Log P: 2.3095982
• 摩尔折射率: 127.4944 cm^3
• 极化性: 49.658382 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.16
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 9