2-cyclopentyl-N-[3-(4-{[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 532863
• 分子式: C29H41N5O2
• 平均质量: 491.66814
• 单一同位素质量: 491.32602558
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(NCC(N2CCOCC2)c2ncccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCC(c1ccccn1)N1CCOCC1)CC1CCCC1
• InChI: InChI=1S/C29H41N5O2/c35-29(20-23-6-1-2-7-23)32-25-8-5-9-26(21-25)33-14-11-24(12-15-33)31-22-28(27-10-3-4-13-30-27)34-16-18-36-19-17-34/h3-5,8-10,13,21,23-24,28,31H,1-2,6-7,11-12,14-20,22H2,(H,32,35)
• InChIKey: VGOLJLOWHJFDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-[3-(4-{[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25262752
• LogD (pH = 7.4): 1.4022256
• Log P: 3.4206662
• 摩尔折射率: 145.4547 cm^3
• 极化性: 56.070225 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 3.2
• LOG S: -4.55
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 9