[(1-cyclopentylpiperidin-4-yl)methyl][(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 518992
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: c1(nc2c(n1CC)cccc2)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CCn1c(CN(CC2CCCO2)CC2CCN(CC2)C2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C26H40N4O/c1-2-30-25-12-6-5-11-24(25)27-26(30)20-28(19-23-10-7-17-31-23)18-21-13-15-29(16-14-21)22-8-3-4-9-22/h5-6,11-12,21-23H,2-4,7-10,13-20H2,1H3
• InChIKey: IDRXOYLEWCRVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-ethyl-1,3-benzodiazol-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5732082
• LogD (pH = 7.4): 0.8826878
• Log P: 4.115249
• 摩尔折射率: 127.4205 cm^3
• 极化性: 51.16107 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 4.51
• LOG S: -3.75
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7